(3S,5R,6R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,14-triol

C29H46O4 — CID 146682452

IUPAC(3S,5R,6R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,14-triol
SMILESCO[C@@H]1C=C2C(=CC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@]23O)[C@@]2(C)CC[C@H](O)C[C@]12O
InChIInChI=1S/C29H46O4/c1-18(2)19(3)8-9-20(4)22-12-15-28(31)24-16-25(33-7)29(32)17-21(30)10-13-27(29,6)23(24)11-14-26(22,28)5/h8-9,11,16,18-22,25,30-32H,10,12-15,17H2,1-7H3/b9-8+/t19-,20+,21-,22+,25+,26+,27+,28-,29-/m0/s1
InChIKeyZNQTVDWBXOHGDP-BMPWRIHXSA-N
MW458.68 g/mol
LogP5.19
Rot. Bonds5

About (3S,5R,6R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,14-triol

(3S,5R,6R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,14-triol (PubChem CID 146682452) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is (3S,5R,6R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,14-triol.

Molecular Properties

Compound Name(3S,5R,6R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,14-triol
PubChem CID146682452
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Name(3S,5R,6R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,14-triol
SMILESCO[C@@H]1C=C2C(=CC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@]23O)[C@@]2(C)CC[C@H](O)C[C@]12O
InChIInChI=1S/C29H46O4/c1-18(2)19(3)8-9-20(4)22-12-15-28(31)24-16-25(33-7)29(32)17-21(30)10-13-27(29,6)23(24)11-14-26(22,28)5/h8-9,11,16,18-22,25,30-32H,10,12-15,17H2,1-7H3/b9-8+/t19-,20+,21-,22+,25+,26+,27+,28-,29-/m0/s1
InChIKeyZNQTVDWBXOHGDP-BMPWRIHXSA-N
XLogP5.19
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,5R,6R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,14-triol with MolForge

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Related Compounds

17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,6,14-tetrol
CID 78163698
(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 14159791
14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadeca-1(17),9-dien-8-ol
CID 5363271
(3S,5S,9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 11293725
(2R,5S,7R,9S,10S,12R,15R,16R)-15-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
CID 14841774
(1S,2S,5R,6R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
CID 129373412
(1S,2R,6R,10R,13S,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
CID 163186444
(3S,5R,6R,9R,10R,13R,14R,17R)-17-[(E,2R)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 163059987
(10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol
CID 6439408
(2S,3S,5S,9S,10S,13R,14R,17R)-17-[(Z,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol
CID 163072986
[(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125036116
(3R,5R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
CID 10574314

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,14-triol?
The IUPAC name of (3S,5R,6R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,14-triol (CID 146682452) is (3S,5R,6R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,14-triol.
What is the SMILES notation for (3S,5R,6R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,14-triol?
The canonical SMILES for (3S,5R,6R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,14-triol is CO[C@@H]1C=C2C(=CC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@]23O)[C@@]2(C)CC[C@H](O)C[C@]12O.
What is the InChIKey of (3S,5R,6R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,14-triol?
The InChIKey is ZNQTVDWBXOHGDP-BMPWRIHXSA-N. The full InChI is InChI=1S/C29H46O4/c1-18(2)19(3)8-9-20(4)22-12-15-28(31)24-16-25(33-7)29(32)17-21(30)10-13-27(29,6)23(24)11-14-26(22,28)5/h8-9,11,16,18-22,25,30-32H,10,12-15,17H2,1-7H3/b9-8+/t19-,20+,21-,22+,25+,26+,27+,28-,29-/m0/s1.
What are the key properties of (3S,5R,6R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,14-triol?
(3S,5R,6R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,14-triol has a molecular weight of 458.68 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,14-triol is sourced from PubChem (CID 146682452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).