[(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol

C30H50O — CID 154790823

IUPAC[(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol
SMILESCC1=CCC[C@H]2[C@]3(CO)CC[C@@]4(C)[C@@H]5CCC(C(C)C)[C@@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H50O/c1-20(2)22-11-12-23-27(22,5)15-16-29(7)25-13-14-26(4)21(3)9-8-10-24(26)30(25,19-31)18-17-28(23,29)6/h9,20,22-25,31H,8,10-19H2,1-7H3/t22?,23-,24-,25-,26-,27-,28+,29-,30-/m1/s1
InChIKeyBBMOJJIXVZRNCE-KMJFQSRWSA-N
MW426.73 g/mol
LogP8.03
Rot. Bonds2

About [(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol

[(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol (PubChem CID 154790823) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is [(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol.

Molecular Properties

Compound Name[(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol
PubChem CID154790823
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name[(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol
SMILESCC1=CCC[C@H]2[C@]3(CO)CC[C@@]4(C)[C@@H]5CCC(C(C)C)[C@@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H50O/c1-20(2)22-11-12-23-27(22,5)15-16-29(7)25-13-14-26(4)21(3)9-8-10-24(26)30(25,19-31)18-17-28(23,29)6/h9,20,22-25,31H,8,10-19H2,1-7H3/t22?,23-,24-,25-,26-,27-,28+,29-,30-/m1/s1
InChIKeyBBMOJJIXVZRNCE-KMJFQSRWSA-N
XLogP8.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol 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

(3R,3aR,5aR,5bR,7aS,9R,11aS,11bR,13aS)-3a,5a,7a,11b,13a-pentamethyl-8-methylidene-3-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 10320287
3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162906198
(3R)-5-[(1R,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 102378298
(3R,3aR,5aR,5bS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162945646
3-[(4S,5S,8S,9R,10S,13R,14R,17R)-5,8,9,13-tetramethyl-3-oxo-17-propan-2-yl-1,2,4,6,7,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanoic acid
CID 163007975
(3R,3aR,5aR,5bS,6R,7aR,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-6-ol
CID 162880653
(1R,2R,5S,6R,9R,10R,13R,14S,17R,19R)-2,5,10,13,17-pentamethyl-18-methylidene-9-propan-2-yl-22-oxahexacyclo[17.2.1.01,17.02,14.05,13.06,10]docosane
CID 163036908
(3aR,5aR,11bR,13aS)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 146158285
[(3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 71307340
[(3S,5aR,7aR,9S,11aS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 91746812
(3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid
CID 162894653
(3R,3aR,5aR,5bR,7aR,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid
CID 53319374

Frequently Asked Questions

What is the IUPAC name of [(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol?
The IUPAC name of [(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol (CID 154790823) is [(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol.
What is the SMILES notation for [(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol?
The canonical SMILES for [(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol is CC1=CCC[C@H]2[C@]3(CO)CC[C@@]4(C)[C@@H]5CCC(C(C)C)[C@@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol?
The InChIKey is BBMOJJIXVZRNCE-KMJFQSRWSA-N. The full InChI is InChI=1S/C30H50O/c1-20(2)22-11-12-23-27(22,5)15-16-29(7)25-13-14-26(4)21(3)9-8-10-24(26)30(25,19-31)18-17-28(23,29)6/h9,20,22-25,31H,8,10-19H2,1-7H3/t22?,23-,24-,25-,26-,27-,28+,29-,30-/m1/s1.
What are the key properties of [(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol?
[(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol has a molecular weight of 426.73 g/mol, XLogP of 8.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol is sourced from PubChem (CID 154790823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).