(3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C19H28O4 — CID 23599708

IUPAC(3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](O)CC1=C[C@H](O)[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H28O4/c1-18-6-5-11(20)7-10(18)8-13(21)16-12-3-4-15(23)19(12,2)9-14(22)17(16)18/h8,11-14,16-17,20-22H,3-7,9H2,1-2H3/t11-,12-,13-,14+,16+,17-,18-,19-/m0/s1
InChIKeyCQUBIKORFIDREA-IPZNYZOQSA-N
MW320.43 g/mol
LogP1.82
Rot. Bonds

About (3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 23599708) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID23599708
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](O)CC1=C[C@H](O)[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H28O4/c1-18-6-5-11(20)7-10(18)8-13(21)16-12-3-4-15(23)19(12,2)9-14(22)17(16)18/h8,11-14,16-17,20-22H,3-7,9H2,1-2H3/t11-,12-,13-,14+,16+,17-,18-,19-/m0/s1
InChIKeyCQUBIKORFIDREA-IPZNYZOQSA-N
XLogP1.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3S,7R,10R)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71216162
(3R,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11544015
(3R,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 12011802
(3R,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125462948
(8R,9R,10R,13S,14S)-7-chloro-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 56997684
(3S,7R,8S,9S,10R,11R,13S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,11,17-tetrol
CID 58595787
[(8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 170987990
[(8R,9R,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57162212
(3S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 25108320
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(8S,9R,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141178466
(3S,8S,9S,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 69202166

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 23599708) is (3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H](O)CC1=C[C@H](O)[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is CQUBIKORFIDREA-IPZNYZOQSA-N. The full InChI is InChI=1S/C19H28O4/c1-18-6-5-11(20)7-10(18)8-13(21)16-12-3-4-15(23)19(12,2)9-14(22)17(16)18/h8,11-14,16-17,20-22H,3-7,9H2,1-2H3/t11-,12-,13-,14+,16+,17-,18-,19-/m0/s1.
What are the key properties of (3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 320.43 g/mol, XLogP of 1.82, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 23599708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).