(1R,5R,8R,9S,10R,12R,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C30H50O4 — CID 162887643

IUPAC(1R,5R,8R,9S,10R,12R,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)[C@H](O)CC(=O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C30H50O4/c1-18(2)10-9-13-29(7,34)19-11-14-28(6)25(19)20(31)16-22-27(28,5)15-12-21-26(3,4)23(32)17-24(33)30(21,22)8/h10,19-22,24-25,31,33-34H,9,11-17H2,1-8H3/t19-,20-,21+,22+,24-,25-,27-,28-,29+,30+/m1/s1
InChIKeyUGYDFPAAUJMAML-YBXONHKRSA-N
MW474.73 g/mol
LogP5.68
Rot. Bonds4

About (1R,5R,8R,9S,10R,12R,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(1R,5R,8R,9S,10R,12R,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162887643) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (1R,5R,8R,9S,10R,12R,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(1R,5R,8R,9S,10R,12R,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID162887643
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(1R,5R,8R,9S,10R,12R,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)[C@H](O)CC(=O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C30H50O4/c1-18(2)10-9-13-29(7,34)19-11-14-28(6)25(19)20(31)16-22-27(28,5)15-12-21-26(3,4)23(32)17-24(33)30(21,22)8/h10,19-22,24-25,31,33-34H,9,11-17H2,1-8H3/t19-,20-,21+,22+,24-,25-,27-,28-,29+,30+/m1/s1
InChIKeyUGYDFPAAUJMAML-YBXONHKRSA-N
XLogP5.68
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5R,8R,9S,10R,12R,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(3R,5S,8S,9S,10R,12S,14R,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 171363553
(3S,5R,8R,9R,10S,12R,13R,14R,17R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 124909915
(8R,10R,12R,14R)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 58590892
(14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;(14R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 158584672
(3R)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 58590883
(3R,8R,10R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 139292018
17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol
CID 20739500
(8R,10R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 159797203
(5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
CID 163199257
(3R,5S,6R,8S,9S,10S,12S,13S,14S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
CID 125463125
(3S,5R,6S,8R,9R,10S,12R,13R,14R,17R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
CID 124917915
(6S,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,6,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;(6S,14R)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,6,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 158894417

Frequently Asked Questions

What is the IUPAC name of (1R,5R,8R,9S,10R,12R,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (1R,5R,8R,9S,10R,12R,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 162887643) is (1R,5R,8R,9S,10R,12R,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (1R,5R,8R,9S,10R,12R,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (1R,5R,8R,9S,10R,12R,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)[C@H](O)CC(=O)C(C)(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (1R,5R,8R,9S,10R,12R,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is UGYDFPAAUJMAML-YBXONHKRSA-N. The full InChI is InChI=1S/C30H50O4/c1-18(2)10-9-13-29(7,34)19-11-14-28(6)25(19)20(31)16-22-27(28,5)15-12-21-26(3,4)23(32)17-24(33)30(21,22)8/h10,19-22,24-25,31,33-34H,9,11-17H2,1-8H3/t19-,20-,21+,22+,24-,25-,27-,28-,29+,30+/m1/s1.
What are the key properties of (1R,5R,8R,9S,10R,12R,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(1R,5R,8R,9S,10R,12R,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 474.73 g/mol, XLogP of 5.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8R,9S,10R,12R,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162887643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).