(2S,3S,7R,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-2,3,7,17-tetrol

C19H30O4 — CID 69250218

IUPAC(2S,3S,7R,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-2,3,7,17-tetrol
SMILESC[C@]12CC[C@H]3[C@@H]([C@@H](O)C=C4C[C@H](O)[C@@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H30O4/c1-18-6-5-12-17(11(18)3-4-16(18)23)14(21)8-10-7-13(20)15(22)9-19(10,12)2/h8,11-17,20-23H,3-7,9H2,1-2H3/t11-,12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyIFZGJFWRKLGZJN-UKRFUPGBSA-N
MW322.44 g/mol
LogP1.61
Rot. Bonds

About (2S,3S,7R,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-2,3,7,17-tetrol

(2S,3S,7R,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-2,3,7,17-tetrol (PubChem CID 69250218) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is (2S,3S,7R,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-2,3,7,17-tetrol.

Molecular Properties

Compound Name(2S,3S,7R,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-2,3,7,17-tetrol
PubChem CID69250218
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Name(2S,3S,7R,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-2,3,7,17-tetrol
SMILESC[C@]12CC[C@H]3[C@@H]([C@@H](O)C=C4C[C@H](O)[C@@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H30O4/c1-18-6-5-12-17(11(18)3-4-16(18)23)14(21)8-10-7-13(20)15(22)9-19(10,12)2/h8,11-17,20-23H,3-7,9H2,1-2H3/t11-,12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyIFZGJFWRKLGZJN-UKRFUPGBSA-N
XLogP1.61
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S,7R,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-2,3,7,17-tetrol with MolForge

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Related Compounds

(2R,3R,7R,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-2,3,7,17-tetrol
CID 69250055
(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
2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate
CID 91206850
(3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
CID 15231378
(2S,3S,7R,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,16,17-pentol
CID 69248063
(8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol
CID 69250536
(2R,7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-2,7,10,13-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54380979
(3R,7R,8R,9S,10R,13S,14S,16S,17S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
CID 68996033
(3S,7S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 71748931
2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 88634399
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;hydrate
CID 141498232
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 163114168

Frequently Asked Questions

What is the IUPAC name of (2S,3S,7R,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-2,3,7,17-tetrol?
The IUPAC name of (2S,3S,7R,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-2,3,7,17-tetrol (CID 69250218) is (2S,3S,7R,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-2,3,7,17-tetrol.
What is the SMILES notation for (2S,3S,7R,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-2,3,7,17-tetrol?
The canonical SMILES for (2S,3S,7R,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-2,3,7,17-tetrol is C[C@]12CC[C@H]3[C@@H]([C@@H](O)C=C4C[C@H](O)[C@@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (2S,3S,7R,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-2,3,7,17-tetrol?
The InChIKey is IFZGJFWRKLGZJN-UKRFUPGBSA-N. The full InChI is InChI=1S/C19H30O4/c1-18-6-5-12-17(11(18)3-4-16(18)23)14(21)8-10-7-13(20)15(22)9-19(10,12)2/h8,11-17,20-23H,3-7,9H2,1-2H3/t11-,12-,13-,14-,15-,16-,17-,18-,19-/m0/s1.
What are the key properties of (2S,3S,7R,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-2,3,7,17-tetrol?
(2S,3S,7R,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-2,3,7,17-tetrol has a molecular weight of 322.44 g/mol, XLogP of 1.61, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,7R,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-2,3,7,17-tetrol is sourced from PubChem (CID 69250218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).