(3S,5R,7R,10S,13R,14R,15S,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,15-triol

C30H50O4 — CID 156582623

IUPAC(3S,5R,7R,10S,13R,14R,15S,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,15-triol
SMILESC/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O)CO
InChIInChI=1S/C30H50O4/c1-18(17-31)9-8-10-19(2)21-15-25(34)30(7)26-20(11-14-29(21,30)6)28(5)13-12-24(33)27(3,4)23(28)16-22(26)32/h9,19,21-25,31-34H,8,10-17H2,1-7H3/b18-9+/t19-,21-,22-,23+,24+,25+,28-,29-,30+/m1/s1
InChIKeyBYIQRZZIFPXXKT-CRFDBSSISA-N
MW474.73 g/mol
LogP5.39
Rot. Bonds5

About (3S,5R,7R,10S,13R,14R,15S,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,15-triol

(3S,5R,7R,10S,13R,14R,15S,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,15-triol (PubChem CID 156582623) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (3S,5R,7R,10S,13R,14R,15S,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,15-triol.

Molecular Properties

Compound Name(3S,5R,7R,10S,13R,14R,15S,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,15-triol
PubChem CID156582623
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(3S,5R,7R,10S,13R,14R,15S,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,15-triol
SMILESC/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O)CO
InChIInChI=1S/C30H50O4/c1-18(17-31)9-8-10-19(2)21-15-25(34)30(7)26-20(11-14-29(21,30)6)28(5)13-12-24(33)27(3,4)23(28)16-22(26)32/h9,19,21-25,31-34H,8,10-17H2,1-7H3/b18-9+/t19-,21-,22-,23+,24+,25+,28-,29-,30+/m1/s1
InChIKeyBYIQRZZIFPXXKT-CRFDBSSISA-N
XLogP5.39
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,5R,7R,10S,13R,14R,15S,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,15-triol with MolForge

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Related Compounds

(E,6R)-6-[(3S,5R,7R,10S,13R,14R,15S,17R)-3-acetyloxy-7,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 139589712
(3R,5R,10S,13S,14S,17S)-17-[(Z,2S)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10411111
(E,6R)-6-[(3R,7R,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 5317496
(3S,5R,10S,13R,14R)-3-hydroxy-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 171361484
(3R,5R,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124903226
(14R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71196171
(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66605770
(1R,3aR,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g]indol-7-ol
CID 54543339
6-(3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CID 162816152
(1R,3aR,9aS,11aR)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-1,2,4,5,5a,7,8,9,10,11-decahydronaphtho[1,2-g][1]benzofuran-7-ol
CID 67827150
(E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 162986998
(3S,5R,10S,13R,14R,15S,17R)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
CID 162874212

Frequently Asked Questions

What is the IUPAC name of (3S,5R,7R,10S,13R,14R,15S,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,15-triol?
The IUPAC name of (3S,5R,7R,10S,13R,14R,15S,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,15-triol (CID 156582623) is (3S,5R,7R,10S,13R,14R,15S,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,15-triol.
What is the SMILES notation for (3S,5R,7R,10S,13R,14R,15S,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,15-triol?
The canonical SMILES for (3S,5R,7R,10S,13R,14R,15S,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,15-triol is C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O)CO.
What is the InChIKey of (3S,5R,7R,10S,13R,14R,15S,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,15-triol?
The InChIKey is BYIQRZZIFPXXKT-CRFDBSSISA-N. The full InChI is InChI=1S/C30H50O4/c1-18(17-31)9-8-10-19(2)21-15-25(34)30(7)26-20(11-14-29(21,30)6)28(5)13-12-24(33)27(3,4)23(28)16-22(26)32/h9,19,21-25,31-34H,8,10-17H2,1-7H3/b18-9+/t19-,21-,22-,23+,24+,25+,28-,29-,30+/m1/s1.
What are the key properties of (3S,5R,7R,10S,13R,14R,15S,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,15-triol?
(3S,5R,7R,10S,13R,14R,15S,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,15-triol has a molecular weight of 474.73 g/mol, XLogP of 5.39, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7R,10S,13R,14R,15S,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,15-triol is sourced from PubChem (CID 156582623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).