3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

C27H42O5 — CID 78134661

IUPAC3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)CC(=O)CC(C)C1CCC2(O)C3=CC(=O)C4CC(O)CCC4(C)C3(O)CCC12C
InChIInChI=1S/C27H42O5/c1-16(2)12-19(29)13-17(3)20-7-9-26(31)23-15-22(30)21-14-18(28)6-8-24(21,4)27(23,32)11-10-25(20,26)5/h15-18,20-21,28,31-32H,6-14H2,1-5H3
InChIKeyAOTGWHNOFVQHIU-UHFFFAOYSA-N
MW446.63 g/mol
LogP3.98
Rot. Bonds5

About 3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (PubChem CID 78134661) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is 3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
PubChem CID78134661
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)CC(=O)CC(C)C1CCC2(O)C3=CC(=O)C4CC(O)CCC4(C)C3(O)CCC12C
InChIInChI=1S/C27H42O5/c1-16(2)12-19(29)13-17(3)20-7-9-26(31)23-15-22(30)21-14-18(28)6-8-24(21,4)27(23,32)11-10-25(20,26)5/h15-18,20-21,28,31-32H,6-14H2,1-5H3
InChIKeyAOTGWHNOFVQHIU-UHFFFAOYSA-N
XLogP3.98
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

(2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 102194248
(3S,5S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 71615072
(3R,5S,9R,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 102157537
(3S,5R,9R,10R,13R,17R)-3,14-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 3082501
(3S,5S,9S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethyl-4-oxoheptan-2-yl]-3,9-dihydroxy-10,13-dimethyl-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 71615259
(3S,5R,9R,10R,13R,14S,17R)-3,14-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 14017685
(3S,5S,9R,10R,13R,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 102510806
(2S,3R,5R,9S,10S,13R,14S)-2,3,9,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 22298198
4,4,10,13,14-pentamethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163023217
(14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 138510038
(3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-4-oxopentan-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 24814304
(2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one
CID 163022078

Frequently Asked Questions

What is the IUPAC name of 3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of 3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (CID 78134661) is 3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for 3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for 3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is CC(C)CC(=O)CC(C)C1CCC2(O)C3=CC(=O)C4CC(O)CCC4(C)C3(O)CCC12C.
What is the InChIKey of 3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is AOTGWHNOFVQHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5/c1-16(2)12-19(29)13-17(3)20-7-9-26(31)23-15-22(30)21-14-18(28)6-8-24(21,4)27(23,32)11-10-25(20,26)5/h15-18,20-21,28,31-32H,6-14H2,1-5H3.
What are the key properties of 3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 446.63 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 78134661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).