(5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione

C19H28O4 — CID 45043667

IUPAC(5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
SMILESCC12CCC3C(C[C@H](O)[C@H]4CCCC(=O)C34CO)C1CCC2=O
InChIInChI=1S/C19H28O4/c1-18-8-7-13-11(12(18)5-6-16(18)22)9-15(21)14-3-2-4-17(23)19(13,14)10-20/h11-15,20-21H,2-10H2,1H3/t11?,12?,13?,14-,15+,18?,19?/m1/s1
InChIKeyVDGYIDLCIHRWHZ-QUYDVFCTSA-N
MW320.43 g/mol
LogP2.11
Rot. Bonds1

About (5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione

(5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione (PubChem CID 45043667) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione.

Molecular Properties

Compound Name(5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
PubChem CID45043667
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
SMILESCC12CCC3C(C[C@H](O)[C@H]4CCCC(=O)C34CO)C1CCC2=O
InChIInChI=1S/C19H28O4/c1-18-8-7-13-11(12(18)5-6-16(18)22)9-15(21)14-3-2-4-17(23)19(13,14)10-20/h11-15,20-21H,2-10H2,1H3/t11?,12?,13?,14-,15+,18?,19?/m1/s1
InChIKeyVDGYIDLCIHRWHZ-QUYDVFCTSA-N
XLogP2.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione with MolForge

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Related Compounds

(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-1,6,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70629904
(1R,6S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,6,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22797450
(5R,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22296021
(1S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70584008
(3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 166581557
(1R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70606520
(8R,9R,10R,13S,14S)-4-ethyl-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 68731820
(3S,6R,8R,9S,10R,13S,14S)-3,6-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 15341083
(3S,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11638596
5-hydroxy-4-(2-hydroxyethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 145417396
(3S,8R,9R,10S,13S,14R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7060877
(6R,8R,9S,13S,14S)-6-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70987856

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione?
The IUPAC name of (5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione (CID 45043667) is (5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione.
What is the SMILES notation for (5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione?
The canonical SMILES for (5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione is CC12CCC3C(C[C@H](O)[C@H]4CCCC(=O)C34CO)C1CCC2=O.
What is the InChIKey of (5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione?
The InChIKey is VDGYIDLCIHRWHZ-QUYDVFCTSA-N. The full InChI is InChI=1S/C19H28O4/c1-18-8-7-13-11(12(18)5-6-16(18)22)9-15(21)14-3-2-4-17(23)19(13,14)10-20/h11-15,20-21H,2-10H2,1H3/t11?,12?,13?,14-,15+,18?,19?/m1/s1.
What are the key properties of (5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione?
(5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione has a molecular weight of 320.43 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione is sourced from PubChem (CID 45043667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).