InChI=1/C28H37NO8/c1-17(2)6-9-28(32,15-23(30)34-4)26(31)37-25-22(33-3)14-27-8-5-10-29(27)11-7-18-12-20-21(36-16-35-20)13-19(18)24(25)27/h12-14,17,24-25,32H,5-11,15-16H2,1-4H3/t24-,25-,27+,28-/m1/s1

Advertisements

Inherent Properties, Identifiers and References

ChemSpider ID:	251502
Empirical Formula:	C₂₈H₃₇NO₈
Molecular Weight:	515.5953
Nominal Mass:	515 Da
Average Mass:	515.5953 Da
Monoisotopic Mass:	515.251917 Da

Systematic Name:

O~3~-[(2R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]cephalotaxine

SMILES:

O=C(OC)C[C@@](O)(C(=O)O[C@@H]4C(\OC)=C/[C@]35N(CCc2c(cc1OCOc1c2)[C@@H]34)CCC5)CCC(C)C Copy

InChI:

InChI=1/C28H37NO8/c1-17(2)6-9-28(32,15-23(30)34-4)26(31)37-25-22(33-3)14-27-8-5-10-29(27)11-7-18-12-20-21(36-16-35-20)13-19(18)24(25)27/h12-14,17,24-25,32H,5-11,15-16H2,1-4H3/t24-,25-,27+,28-/m1/s1 Copy

InChIKey:

WRCBXHDQHPUVHW-QKBZBAIHBR

Std. InChI:

InChI=1S/C28H37NO8/c1-17(2)6-9-28(32,15-23(30)34-4)26(31)37-25-22(33-3)14-27-8-5-10-29(27)11-7-18-12-20-21(36-16-35-20)13-19(18)24(25)27/h12-14,17,24-25,32H,5-11,15-16H2,1-4H3/t24-,25-,27+,28-/m1/s1 Copy

Std. InChIKey:

WRCBXHDQHPUVHW-QKBZBAIHSA-N

Patents

Articles

Identifiers

AddDescription

Predicted Properties

Pred. Prop. (ACD/Labs)
NMRShiftDB

ACD/LogP:	4.35	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	9	#H bond donors:	1
#Freely Rotating Bonds:	11	Polar Surface Area:	92.76 Å²
Index of Refraction:	1.595	Molar Refractivity:	134.42 cm³
Molar Volume:	395.3 cm³	Polarizability:	53.29 10^-24cm³
Surface Tension:	57.2 dyne/cm	Density:	1.3 g/cm³
Flash Point:	344.4 °C	Enthalpy of Vaporization:	100.11 kJ/mol
Boiling Point:	645.8 °C at 760 mmHg	Vapour Pressure:	1.46E-17 mmHg at 25°C

Medical Subject Headings Classification

RSC Databases

Royal Society of Chemistry