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

C19H28O4 — CID 57008061

IUPAC(8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-dione
SMILESC[C@]12CC[C@@H]3[C@@H](CCC4C(=O)C(=O)CC[C@@]43CO)[C@@H]1CCC2O
InChIInChI=1S/C19H28O4/c1-18-8-6-13-11(12(18)4-5-16(18)22)2-3-14-17(23)15(21)7-9-19(13,14)10-20/h11-14,16,20,22H,2-10H2,1H3/t11-,12-,13+,14?,16?,18-,19-/m0/s1
InChIKeyLVRJCOZVRHTFJC-SGXJOUCWSA-N
MW320.43 g/mol
LogP2.11
Rot. Bonds1

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

(8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-dione (PubChem CID 57008061) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-dione.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-dione
PubChem CID57008061
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-dione
SMILESC[C@]12CC[C@@H]3[C@@H](CCC4C(=O)C(=O)CC[C@@]43CO)[C@@H]1CCC2O
InChIInChI=1S/C19H28O4/c1-18-8-6-13-11(12(18)4-5-16(18)22)2-3-14-17(23)15(21)7-9-19(13,14)10-20/h11-14,16,20,22H,2-10H2,1H3/t11-,12-,13+,14?,16?,18-,19-/m0/s1
InChIKeyLVRJCOZVRHTFJC-SGXJOUCWSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R,5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-2,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99573479
(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
CID 171344182
(8R,9S,10R,13S,14S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57346149
(5S)-4-bromo-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 2748147
(4S,5R,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99571796
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
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CID 58356573
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8R,9S,10R,13S,14S,17S)-4-ethyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68730646
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 68520200
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-dione?
The IUPAC name of (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-dione (CID 57008061) is (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-dione.
What is the SMILES notation for (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-dione?
The canonical SMILES for (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-dione is C[C@]12CC[C@@H]3[C@@H](CCC4C(=O)C(=O)CC[C@@]43CO)[C@@H]1CCC2O.
What is the InChIKey of (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-dione?
The InChIKey is LVRJCOZVRHTFJC-SGXJOUCWSA-N. The full InChI is InChI=1S/C19H28O4/c1-18-8-6-13-11(12(18)4-5-16(18)22)2-3-14-17(23)15(21)7-9-19(13,14)10-20/h11-14,16,20,22H,2-10H2,1H3/t11-,12-,13+,14?,16?,18-,19-/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-dione?
(8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-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 (8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-dione is sourced from PubChem (CID 57008061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).