14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C27H40O9 — CID 162914209

IUPAC14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)COC3OC(CO)C(O)C(O)C3O)CCC12O
InChIInChI=1S/C27H40O9/c1-25-8-5-15(29)11-14(25)3-4-17-16(25)6-9-26(2)18(7-10-27(17,26)34)19(30)13-35-24-23(33)22(32)21(31)20(12-28)36-24/h11,16-18,20-24,28,31-34H,3-10,12-13H2,1-2H3
InChIKeyFCCQEOVLAZYVQV-UHFFFAOYSA-N
MW508.61 g/mol
LogP0.63
Rot. Bonds5

About 14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 162914209) has the molecular formula C27H40O9 and a molecular weight of 508.61 g/mol. Its IUPAC name is 14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID162914209
Molecular FormulaC27H40O9
Molecular Weight508.61 g/mol
Exact Mass508.27
IUPAC Name14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)COC3OC(CO)C(O)C(O)C3O)CCC12O
InChIInChI=1S/C27H40O9/c1-25-8-5-15(29)11-14(25)3-4-17-16(25)6-9-26(2)18(7-10-27(17,26)34)19(30)13-35-24-23(33)22(32)21(31)20(12-28)36-24/h11,16-18,20-24,28,31-34H,3-10,12-13H2,1-2H3
InChIKeyFCCQEOVLAZYVQV-UHFFFAOYSA-N
XLogP0.63
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162817526
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid
CID 101482519
3-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 131751751
3-[14-hydroxy-3-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162882494
(1S,2S,4S,7S,8R,9S,12S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 10393657
sodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 131637181
5-[(13R)-3-[(6R)-3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 58627302
5-[(3S,8S,9R,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 125113096
5-[(13R,14S)-3-[(6R)-3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 91372620
(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid
CID 99601982
3-[3,5,14-trihydroxy-13-methyl-10-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162854887
12,16-dihydroxy-17-[3-hydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 78115447

Frequently Asked Questions

What is the IUPAC name of 14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 162914209) is 14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)COC3OC(CO)C(O)C(O)C3O)CCC12O.
What is the InChIKey of 14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is FCCQEOVLAZYVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O9/c1-25-8-5-15(29)11-14(25)3-4-17-16(25)6-9-26(2)18(7-10-27(17,26)34)19(30)13-35-24-23(33)22(32)21(31)20(12-28)36-24/h11,16-18,20-24,28,31-34H,3-10,12-13H2,1-2H3.
What are the key properties of 14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 508.61 g/mol, XLogP of 0.63, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hydroxy-10,13-dimethyl-17-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162914209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).