(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

C30H50O — CID 10320287

IUPAC(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
SMILESC=C1[C@H](O)CC[C@H]2[C@]3(C)CC[C@@]4(C)C5CC[C@H](C(C)C)[C@@]5(C)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C30H50O/c1-19(2)21-9-11-24-27(21,5)15-17-30(8)25-13-14-26(4)20(3)22(31)10-12-23(26)28(25,6)16-18-29(24,30)7/h19,21-25,31H,3,9-18H2,1-2,4-8H3/t21-,22-,23-,24?,25-,26-,27-,28+,29+,30-/m1/s1
InChIKeyGOHXAAXKRYUNHC-HKMSLBOGSA-N
MW426.73 g/mol
LogP8.02
Rot. Bonds1

About (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

(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 (PubChem CID 10320287) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10320287
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(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
SMILESC=C1[C@H](O)CC[C@H]2[C@]3(C)CC[C@@]4(C)C5CC[C@H](C(C)C)[C@@]5(C)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C30H50O/c1-19(2)21-9-11-24-27(21,5)15-17-30(8)25-13-14-26(4)20(3)22(31)10-12-23(26)28(25,6)16-18-29(24,30)7/h19,21-25,31H,3,9-18H2,1-2,4-8H3/t21-,22-,23-,24?,25-,26-,27-,28+,29+,30-/m1/s1
InChIKeyGOHXAAXKRYUNHC-HKMSLBOGSA-N
XLogP8.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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CID 163036908
[(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
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CID 162945646
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CID 162930757
(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
(1S,2S,4S,5R,8R,9R,12R,13R,16S,21R)-4,9,12,17,17-pentamethyl-8-propan-2-ylhexacyclo[11.9.0.01,21.04,12.05,9.016,21]docosan-2-ol
CID 102145033
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
(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
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CID 53319374

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1[C@H](O)CC[C@H]2[C@]3(C)CC[C@@]4(C)C5CC[C@H](C(C)C)[C@@]5(C)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is GOHXAAXKRYUNHC-HKMSLBOGSA-N. The full InChI is InChI=1S/C30H50O/c1-19(2)21-9-11-24-27(21,5)15-17-30(8)25-13-14-26(4)20(3)22(31)10-12-23(26)28(25,6)16-18-29(24,30)7/h19,21-25,31H,3,9-18H2,1-2,4-8H3/t21-,22-,23-,24?,25-,26-,27-,28+,29+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.73 g/mol, XLogP of 8.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10320287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).