(1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C22H30O4 — CID 70189814

IUPAC(1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(O)C(=O)[C@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](O)C4=C3CC[C@@]21C
InChIInChI=1S/C22H30O4/c1-12(23)20(26)22(3)9-7-17-15-5-4-13-10-14(24)11-18(25)19(13)16(15)6-8-21(17,22)2/h10,12,15,17-18,23,25H,4-9,11H2,1-3H3/t12?,15-,17+,18+,21+,22+/m1/s1
InChIKeyOSWDNHJBNAILOM-GTMARPNUSA-N
MW358.48 g/mol
LogP3.12
Rot. Bonds2

About (1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70189814) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID70189814
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(O)C(=O)[C@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](O)C4=C3CC[C@@]21C
InChIInChI=1S/C22H30O4/c1-12(23)20(26)22(3)9-7-17-15-5-4-13-10-14(24)11-18(25)19(13)16(15)6-8-21(17,22)2/h10,12,15,17-18,23,25H,4-9,11H2,1-3H3/t12?,15-,17+,18+,21+,22+/m1/s1
InChIKeyOSWDNHJBNAILOM-GTMARPNUSA-N
XLogP3.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 14682214
(8S,13S,14S,17S)-17-[(2S)-2-hydroxypropanoyl]-13-methyl-17-(trideuteriomethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 162640451
(8S,13R,14S,17R)-17-ethyl-1-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 68858250
(8S,13S,14S,17S)-1-(4-acetylphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 67022900
(1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 88638521
(1S,8S,13S,14S,17S)-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 70402825
(8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57495136
[(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate
CID 67645340
(8R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7076490
(8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 123962717
[(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 67643845
(5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one
CID 163932142

Frequently Asked Questions

What is the IUPAC name of (1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 70189814) is (1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC(O)C(=O)[C@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](O)C4=C3CC[C@@]21C.
What is the InChIKey of (1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is OSWDNHJBNAILOM-GTMARPNUSA-N. The full InChI is InChI=1S/C22H30O4/c1-12(23)20(26)22(3)9-7-17-15-5-4-13-10-14(24)11-18(25)19(13)16(15)6-8-21(17,22)2/h10,12,15,17-18,23,25H,4-9,11H2,1-3H3/t12?,15-,17+,18+,21+,22+/m1/s1.
What are the key properties of (1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 358.48 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70189814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).