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

C30H50O4 — CID 23643462

IUPAC(3S,6S,8R,10R,14R)-3,6-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
SMILESCC(C)=CCC[C@](C)(O)C1CC[C@]2(C)C1C(=O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O)C[C@]12C
InChIInChI=1S/C30H50O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19,21-25,32-34H,9,11-17H2,1-8H3/t19?,21-,22?,23-,24?,25?,27+,28+,29+,30-/m0/s1
InChIKeyRXYHGZVAXZZGHU-KWZASNFGSA-N
MW474.73 g/mol
LogP5.68
Rot. Bonds4

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

(3S,6S,8R,10R,14R)-3,6-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one (PubChem CID 23643462) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (3S,6S,8R,10R,14R)-3,6-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one.

Molecular Properties

Compound Name(3S,6S,8R,10R,14R)-3,6-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
PubChem CID23643462
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(3S,6S,8R,10R,14R)-3,6-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
SMILESCC(C)=CCC[C@](C)(O)C1CC[C@]2(C)C1C(=O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O)C[C@]12C
InChIInChI=1S/C30H50O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19,21-25,32-34H,9,11-17H2,1-8H3/t19?,21-,22?,23-,24?,25?,27+,28+,29+,30-/m0/s1
InChIKeyRXYHGZVAXZZGHU-KWZASNFGSA-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 (3S,6S,8R,10R,14R)-3,6-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one with MolForge

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Related Compounds

(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
(6S,9R,14R)-6-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,14-trimethyl-8,10-bis(sulfanyl)-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
CID 144842206
(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
CID 155535799
(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
CID 155513214
(3S,6S,8R,9S,10R,12R,13R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,12-triol
CID 154776098
(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
(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,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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,8R,10R,14R)-3,6-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?
The IUPAC name of (3S,6S,8R,10R,14R)-3,6-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one (CID 23643462) is (3S,6S,8R,10R,14R)-3,6-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one.
What is the SMILES notation for (3S,6S,8R,10R,14R)-3,6-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?
The canonical SMILES for (3S,6S,8R,10R,14R)-3,6-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one is CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)C1C(=O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O)C[C@]12C.
What is the InChIKey of (3S,6S,8R,10R,14R)-3,6-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?
The InChIKey is RXYHGZVAXZZGHU-KWZASNFGSA-N. The full InChI is InChI=1S/C30H50O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19,21-25,32-34H,9,11-17H2,1-8H3/t19?,21-,22?,23-,24?,25?,27+,28+,29+,30-/m0/s1.
What are the key properties of (3S,6S,8R,10R,14R)-3,6-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?
(3S,6S,8R,10R,14R)-3,6-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-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 (3S,6S,8R,10R,14R)-3,6-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one is sourced from PubChem (CID 23643462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).