(3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol

C30H50O — CID 15819202

IUPAC(3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol
SMILESCC(C)[C@H]1CC=C2[C@H]3[C@@H](O)C[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]21C
InChIInChI=1S/C30H50O/c1-19(2)20-10-11-21-25-22(31)18-24-28(6)14-9-13-26(3,4)23(28)12-15-29(24,7)30(25,8)17-16-27(20,21)5/h11,19-20,22-25,31H,9-10,12-18H2,1-8H3/t20-,22+,23+,24-,25+,27-,28+,29-,30-/m1/s1
InChIKeyQBPFGVAFXQFATR-WNUVOKHSSA-N
MW426.73 g/mol
LogP8.02
Rot. Bonds1

About (3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol

(3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol (PubChem CID 15819202) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol.

Molecular Properties

Compound Name(3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol
PubChem CID15819202
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol
SMILESCC(C)[C@H]1CC=C2[C@H]3[C@@H](O)C[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]21C
InChIInChI=1S/C30H50O/c1-19(2)20-10-11-21-25-22(31)18-24-28(6)14-9-13-26(3,4)23(28)12-15-29(24,7)30(25,8)17-16-27(20,21)5/h11,19-20,22-25,31H,9-10,12-18H2,1-8H3/t20-,22+,23+,24-,25+,27-,28+,29-,30-/m1/s1
InChIKeyQBPFGVAFXQFATR-WNUVOKHSSA-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,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol?
The IUPAC name of (3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol (CID 15819202) is (3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol.
What is the SMILES notation for (3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol?
The canonical SMILES for (3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol is CC(C)[C@H]1CC=C2[C@H]3[C@@H](O)C[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]21C.
What is the InChIKey of (3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol?
The InChIKey is QBPFGVAFXQFATR-WNUVOKHSSA-N. The full InChI is InChI=1S/C30H50O/c1-19(2)20-10-11-21-25-22(31)18-24-28(6)14-9-13-26(3,4)23(28)12-15-29(24,7)30(25,8)17-16-27(20,21)5/h11,19-20,22-25,31H,9-10,12-18H2,1-8H3/t20-,22+,23+,24-,25+,27-,28+,29-,30-/m1/s1.
What are the key properties of (3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol?
(3R,3aR,5aR,5bR,7aS,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-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,11aS,11bR,13S,13aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol is sourced from PubChem (CID 15819202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).