(5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-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

C30H50O3 — CID 129316766

IUPAC(5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-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
SMILESC=C(CCC(O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]1CC[C@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-23,25,32-33H,1,9-18H2,2-8H3/t20-,21-,22-,23-,25?,28-,29+,30+/m0/s1
InChIKeyRHHDOPOBWMUHDL-LGZZCDDLSA-N
MW458.73 g/mol
LogP6.71
Rot. Bonds5

About (5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-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

(5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-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 129316766) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-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(5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-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 CID129316766
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name(5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-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
SMILESC=C(CCC(O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]1CC[C@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-23,25,32-33H,1,9-18H2,2-8H3/t20-,21-,22-,23-,25?,28-,29+,30+/m0/s1
InChIKeyRHHDOPOBWMUHDL-LGZZCDDLSA-N
XLogP6.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

17-(5-hydroxy-6-methylhepta-1,6-dien-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 73082657
(3S)-6-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-6-ene-2,3-diol
CID 86337918
6-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-6-ene-2,3-diol
CID 102004465
(5R,8R,9R,10R,13R,14S,17S)-17-[4-[(2R)-3,3-dimethyloxiran-2-yl]but-1-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 86337923
(8R,10R,14R)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-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 146159667
(3aR,5aR,5bR,7aS,11aR,11bS,13aR,13bR)-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 129316671
(2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid
CID 163044551
(1R,3aR,5aR,5bR,7aS,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 7092729
(1R,3aR,5aR,5bR,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 147691483
(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 24852171
(5S,8S,9S,10S,13S,14S,17R)-17-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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 154827894
2-[(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]prop-2-enal
CID 11848142

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-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 (5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-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 129316766) is (5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-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 (5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-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 (5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-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 C=C(CCC(O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]1CC[C@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-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 RHHDOPOBWMUHDL-LGZZCDDLSA-N. The full InChI is InChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-23,25,32-33H,1,9-18H2,2-8H3/t20-,21-,22-,23-,25?,28-,29+,30+/m0/s1.
What are the key properties of (5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-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?
(5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-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 458.73 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-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 129316766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).