(1R,3aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5b,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol

C30H50O — CID 102267537

IUPAC(1R,3aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5b,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
SMILESCC(C)[C@H]1CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]12
InChIInChI=1S/C30H50O/c1-19(2)20-9-14-27(5)15-10-23-29(7)16-11-21-26(3,4)24(31)13-18-28(21,6)22(29)12-17-30(23,8)25(20)27/h10,19-22,24-25,31H,9,11-18H2,1-8H3/t20-,21+,22-,24+,25-,27-,28+,29-,30-/m1/s1
InChIKeySMWJMANZAUOOHP-IKVAXNEPSA-N
MW426.73 g/mol
LogP8.02
Rot. Bonds1

About (1R,3aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5b,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol

(1R,3aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5b,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol (PubChem CID 102267537) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (1R,3aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5b,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol.

Molecular Properties

Compound Name(1R,3aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5b,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
PubChem CID102267537
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(1R,3aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5b,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
SMILESCC(C)[C@H]1CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]12
InChIInChI=1S/C30H50O/c1-19(2)20-9-14-27(5)15-10-23-29(7)16-11-21-26(3,4)24(31)13-18-28(21,6)22(29)12-17-30(23,8)25(20)27/h10,19-22,24-25,31H,9,11-18H2,1-8H3/t20-,21+,22-,24+,25-,27-,28+,29-,30-/m1/s1
InChIKeySMWJMANZAUOOHP-IKVAXNEPSA-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 (1R,3aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5b,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol with MolForge

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Related Compounds

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CID 162931942
(3S,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
CID 5319977
(1R,3aS,5aS,5bR,7aR,9R,11aR,11bR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162976443
(1S,3aS,5aS,5bS,7aR,9S,11aS,13aR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 50990088
(4,4,6a,6a,8a,11,12,14b-octamethyl-2,3,4a,5,6,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) acetate
CID 162853291
(1S,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 13458957
3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-4,9-diol
CID 74941481
10-hydroxy-2,2,6b,9,9,12a,14a-heptamethyl-3,4,4a,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4-carboxylic acid
CID 163098789
(4aS)-1,1,4a-trimethyl-8a-propan-2-yl-3,4,6,7,8,9,10,10a-octahydro-2H-phenanthren-2-ol
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3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 14414409
(3S,4aR,6aR,6aS,8aR,12aR,14aS,14bR)-3-methoxy-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicene
CID 162869753
(4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one
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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5b,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol?
The IUPAC name of (1R,3aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5b,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol (CID 102267537) is (1R,3aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5b,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol.
What is the SMILES notation for (1R,3aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5b,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol?
The canonical SMILES for (1R,3aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5b,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol is CC(C)[C@H]1CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]12.
What is the InChIKey of (1R,3aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5b,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol?
The InChIKey is SMWJMANZAUOOHP-IKVAXNEPSA-N. The full InChI is InChI=1S/C30H50O/c1-19(2)20-9-14-27(5)15-10-23-29(7)16-11-21-26(3,4)24(31)13-18-28(21,6)22(29)12-17-30(23,8)25(20)27/h10,19-22,24-25,31H,9,11-18H2,1-8H3/t20-,21+,22-,24+,25-,27-,28+,29-,30-/m1/s1.
What are the key properties of (1R,3aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5b,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol?
(1R,3aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5b,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[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 (1R,3aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5b,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 102267537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).