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

C28H44O — CID 101251715

IUPAC(3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
SMILESCC(C)[C@@]12CC=C3[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]1CCC2
InChIInChI=1S/C28H44O/c1-18(2)28-14-7-8-21(28)19-9-10-23-26(5,20(19)11-17-28)15-12-22-25(3,4)24(29)13-16-27(22,23)6/h11,18-19,21-23H,7-10,12-17H2,1-6H3/t19-,21+,22+,23+,26+,27+,28-/m1/s1
InChIKeyPAKMGJNJPGKUMB-RPBVTGBZSA-N
MW396.66 g/mol
LogP7.60
Rot. Bonds1

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

(3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one (PubChem CID 101251715) has the molecular formula C28H44O and a molecular weight of 396.66 g/mol. Its IUPAC name is (3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one.

Molecular Properties

Compound Name(3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
PubChem CID101251715
Molecular FormulaC28H44O
Molecular Weight396.66 g/mol
Exact Mass396.34
IUPAC Name(3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
SMILESCC(C)[C@@]12CC=C3[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]1CCC2
InChIInChI=1S/C28H44O/c1-18(2)28-14-7-8-21(28)19-9-10-23-26(5,20(19)11-17-28)15-12-22-25(3,4)24(29)13-16-27(22,23)6/h11,18-19,21-23H,7-10,12-17H2,1-6H3/t19-,21+,22+,23+,26+,27+,28-/m1/s1
InChIKeyPAKMGJNJPGKUMB-RPBVTGBZSA-N
XLogP7.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?
The IUPAC name of (3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one (CID 101251715) is (3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one.
What is the SMILES notation for (3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?
The canonical SMILES for (3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one is CC(C)[C@@]12CC=C3[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]1CCC2.
What is the InChIKey of (3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?
The InChIKey is PAKMGJNJPGKUMB-RPBVTGBZSA-N. The full InChI is InChI=1S/C28H44O/c1-18(2)28-14-7-8-21(28)19-9-10-23-26(5,20(19)11-17-28)15-12-22-25(3,4)24(29)13-16-27(22,23)6/h11,18-19,21-23H,7-10,12-17H2,1-6H3/t19-,21+,22+,23+,26+,27+,28-/m1/s1.
What are the key properties of (3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?
(3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one has a molecular weight of 396.66 g/mol, XLogP of 7.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one is sourced from PubChem (CID 101251715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).