(1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-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

C30H48O3 — CID 122179215

IUPAC(1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-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
SMILESC=C(CO)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12
InChIInChI=1S/C30H48O3/c1-18(17-31)19-10-12-27(4)14-15-29(6)20(24(19)27)8-9-22-28(5)13-11-23(33)26(2,3)25(28)21(32)16-30(22,29)7/h19-22,24-25,31-32H,1,8-17H2,2-7H3/t19-,20+,21+,22+,24+,25-,27+,28+,29+,30+/m0/s1
InChIKeySWUCFBDPUPIURE-ZNJAMJCFSA-N
MW456.71 g/mol
LogP6.18
Rot. Bonds2

About (1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-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

(1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-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 (PubChem CID 122179215) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-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.

Molecular Properties

Compound Name(1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-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
PubChem CID122179215
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name(1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-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
SMILESC=C(CO)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12
InChIInChI=1S/C30H48O3/c1-18(17-31)19-10-12-27(4)14-15-29(6)20(24(19)27)8-9-22-28(5)13-11-23(33)26(2,3)25(28)21(32)16-30(22,29)7/h19-22,24-25,31-32H,1,8-17H2,2-7H3/t19-,20+,21+,22+,24+,25-,27+,28+,29+,30+/m0/s1
InChIKeySWUCFBDPUPIURE-ZNJAMJCFSA-N
XLogP6.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-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 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

(1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 11720063
(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
(1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 51694083
(4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one
CID 162967661
(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,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 102023617
(1R,3aR,5aR,5bR,7R,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-7,9-diol
CID 162980765
1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 14108935
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
(5S,6S,8R,9R,10R,13S,14S,17S)-17-[(2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-6-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91613138
(3aS,5aS,5bR,7S,11aR,11bR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid
CID 137326753

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-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?
The IUPAC name of (1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-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 122179215) is (1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-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.
What is the SMILES notation for (1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-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?
The canonical SMILES for (1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-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 is C=C(CO)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12.
What is the InChIKey of (1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-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?
The InChIKey is SWUCFBDPUPIURE-ZNJAMJCFSA-N. The full InChI is InChI=1S/C30H48O3/c1-18(17-31)19-10-12-27(4)14-15-29(6)20(24(19)27)8-9-22-28(5)13-11-23(33)26(2,3)25(28)21(32)16-30(22,29)7/h19-22,24-25,31-32H,1,8-17H2,2-7H3/t19-,20+,21+,22+,24+,25-,27+,28+,29+,30+/m0/s1.
What are the key properties of (1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-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?
(1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-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 has a molecular weight of 456.71 g/mol, XLogP of 6.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-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 is sourced from PubChem (CID 122179215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).