(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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

C29H48O3 — CID 52931376

IUPAC(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@]12O
InChIInChI=1S/C29H48O3/c1-17(2)18(3)8-9-19(4)23-16-25(31)26-22-11-10-21-20(5)24(30)12-13-28(21,7)29(22,32)15-14-27(23,26)6/h17-19,21,23-25,30-32H,5,8-16H2,1-4,6-7H3/t18-,19-,21+,23-,24+,25-,27-,28+,29-/m1/s1
InChIKeyCKFFPLRELSUIHH-XAHNCEBCSA-N
MW444.70 g/mol
LogP6.03
Rot. Bonds5

About (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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,5R)-5,6-dimethylheptan-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 52931376) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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,5R)-5,6-dimethylheptan-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 CID52931376
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@]12O
InChIInChI=1S/C29H48O3/c1-17(2)18(3)8-9-19(4)23-16-25(31)26-22-11-10-21-20(5)24(30)12-13-28(21,7)29(22,32)15-14-27(23,26)6/h17-19,21,23-25,30-32H,5,8-16H2,1-4,6-7H3/t18-,19-,21+,23-,24+,25-,27-,28+,29-/m1/s1
InChIKeyCKFFPLRELSUIHH-XAHNCEBCSA-N
XLogP6.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 56.03
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,5R)-5,6-dimethylheptan-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,5R)-5,6-dimethylheptan-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,5R)-5,6-dimethylheptan-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 52931376) is (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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,5R)-5,6-dimethylheptan-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,5R)-5,6-dimethylheptan-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)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@]12O.
What is the InChIKey of (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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 CKFFPLRELSUIHH-XAHNCEBCSA-N. The full InChI is InChI=1S/C29H48O3/c1-17(2)18(3)8-9-19(4)23-16-25(31)26-22-11-10-21-20(5)24(30)12-13-28(21,7)29(22,32)15-14-27(23,26)6/h17-19,21,23-25,30-32H,5,8-16H2,1-4,6-7H3/t18-,19-,21+,23-,24+,25-,27-,28+,29-/m1/s1.
What are the key properties of (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-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,5R)-5,6-dimethylheptan-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 444.70 g/mol, XLogP of 6.03, 5 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,5R)-5,6-dimethylheptan-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 52931376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).