(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol

C30H50O3 — CID 52931399

IUPAC(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol
SMILESC=C1[C@@H](O)CC[C@@]2(C)[C@H]1CCC1=C3[C@H](O)C[C@H]([C@H](C)CCC(CC)C(C)C)[C@@]3(C)CC[C@@]12O
InChIInChI=1S/C30H50O3/c1-8-21(18(2)3)10-9-19(4)24-17-26(32)27-23-12-11-22-20(5)25(31)13-14-29(22,7)30(23,33)16-15-28(24,27)6/h18-19,21-22,24-26,31-33H,5,8-17H2,1-4,6-7H3/t19-,21?,22+,24-,25+,26-,28-,29+,30-/m1/s1
InChIKeyHPZBDDHCFKNLRL-YOYBQDMUSA-N
MW458.73 g/mol
LogP6.42
Rot. Bonds6

About (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol

(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol (PubChem CID 52931399) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol.

Molecular Properties

Compound Name(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol
PubChem CID52931399
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol
SMILESC=C1[C@@H](O)CC[C@@]2(C)[C@H]1CCC1=C3[C@H](O)C[C@H]([C@H](C)CCC(CC)C(C)C)[C@@]3(C)CC[C@@]12O
InChIInChI=1S/C30H50O3/c1-8-21(18(2)3)10-9-19(4)24-17-26(32)27-23-12-11-22-20(5)25(31)13-14-29(22,7)30(23,33)16-15-28(24,27)6/h18-19,21-22,24-26,31-33H,5,8-17H2,1-4,6-7H3/t19-,21?,22+,24-,25+,26-,28-,29+,30-/m1/s1
InChIKeyHPZBDDHCFKNLRL-YOYBQDMUSA-N
XLogP6.42
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol?
The IUPAC name of (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol (CID 52931399) is (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol.
What is the SMILES notation for (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol?
The canonical SMILES for (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol is C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CCC1=C3[C@H](O)C[C@H]([C@H](C)CCC(CC)C(C)C)[C@@]3(C)CC[C@@]12O.
What is the InChIKey of (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol?
The InChIKey is HPZBDDHCFKNLRL-YOYBQDMUSA-N. The full InChI is InChI=1S/C30H50O3/c1-8-21(18(2)3)10-9-19(4)24-17-26(32)27-23-12-11-22-20(5)25(31)13-14-29(22,7)30(23,33)16-15-28(24,27)6/h18-19,21-22,24-26,31-33H,5,8-17H2,1-4,6-7H3/t19-,21?,22+,24-,25+,26-,28-,29+,30-/m1/s1.
What are the key properties of (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol?
(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol has a molecular weight of 458.73 g/mol, XLogP of 6.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol is sourced from PubChem (CID 52931399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).