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

C28H44O — CID 11888897

IUPAC(1R,3aR,5aR,5bS,7aS,11aR,11bR,13aS,13bS)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CCC(=O)C[C@@H]5CC[C@@]43C)[C@H]12
InChIInChI=1S/C28H44O/c1-18(2)21-11-12-25(3)15-16-27(5)22(24(21)25)7-8-23-26(4)13-10-20(29)17-19(26)9-14-28(23,27)6/h19,21-24H,1,7-17H2,2-6H3/t19-,21-,22-,23+,24-,25+,26+,27+,28-/m0/s1
InChIKeyJMNNBGGLFDJNBE-IFZSNJRFSA-N
MW396.66 g/mol
LogP7.60
Rot. Bonds1

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

(1R,3aR,5aR,5bS,7aS,11aR,11bR,13aS,13bS)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-one (PubChem CID 11888897) has the molecular formula C28H44O and a molecular weight of 396.66 g/mol. Its IUPAC name is (1R,3aR,5aR,5bS,7aS,11aR,11bR,13aS,13bS)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-one.

Molecular Properties

Compound Name(1R,3aR,5aR,5bS,7aS,11aR,11bR,13aS,13bS)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-one
PubChem CID11888897
Molecular FormulaC28H44O
Molecular Weight396.66 g/mol
Exact Mass396.34
IUPAC Name(1R,3aR,5aR,5bS,7aS,11aR,11bR,13aS,13bS)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CCC(=O)C[C@@H]5CC[C@@]43C)[C@H]12
InChIInChI=1S/C28H44O/c1-18(2)21-11-12-25(3)15-16-27(5)22(24(21)25)7-8-23-26(4)13-10-20(29)17-19(26)9-14-28(23,27)6/h19,21-24H,1,7-17H2,2-6H3/t19-,21-,22-,23+,24-,25+,26+,27+,28-/m0/s1
InChIKeyJMNNBGGLFDJNBE-IFZSNJRFSA-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 (1R,3aR,5aR,5bS,7aS,11aR,11bR,13aS,13bS)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-one with MolForge

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Related Compounds

(1R,3aS,5aR,5bS,7aS,11aR,11bR,13aS,13bS)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-one
CID 11888895
(1R,3aR,5aR,5bR,7aS,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 7092729
(1R,3aR,5aR,5bR,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 147691483
(1R,3aS,5aS,5bS,7aS,9R,11aR,11bR,13aS,13bS)-9-(2-hydroxypropan-2-yl)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 99577141
(1S,3aR,5aR,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aR,5aR,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 162026439
(3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 154790394
(3aR,5aR,5bR,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 146159443
(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 162996337
(1S,3aS,5aS,5bS,7aR,9S,11aS,11bR,13aS,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 99576163
(1R,3aS,5aS,5bS,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 124893116
(1R,3aS,5aS,5bR,7aS,9S,11aR,11bS,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 163185435
(1R,3aR,5aR,5bR,7aR,9R,11aR,11bS,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 162996343

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aR,5bS,7aS,11aR,11bR,13aS,13bS)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-one?
The IUPAC name of (1R,3aR,5aR,5bS,7aS,11aR,11bR,13aS,13bS)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-one (CID 11888897) is (1R,3aR,5aR,5bS,7aS,11aR,11bR,13aS,13bS)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-one.
What is the SMILES notation for (1R,3aR,5aR,5bS,7aS,11aR,11bR,13aS,13bS)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-one?
The canonical SMILES for (1R,3aR,5aR,5bS,7aS,11aR,11bR,13aS,13bS)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-one is C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CCC(=O)C[C@@H]5CC[C@@]43C)[C@H]12.
What is the InChIKey of (1R,3aR,5aR,5bS,7aS,11aR,11bR,13aS,13bS)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-one?
The InChIKey is JMNNBGGLFDJNBE-IFZSNJRFSA-N. The full InChI is InChI=1S/C28H44O/c1-18(2)21-11-12-25(3)15-16-27(5)22(24(21)25)7-8-23-26(4)13-10-20(29)17-19(26)9-14-28(23,27)6/h19,21-24H,1,7-17H2,2-6H3/t19-,21-,22-,23+,24-,25+,26+,27+,28-/m0/s1.
What are the key properties of (1R,3aR,5aR,5bS,7aS,11aR,11bR,13aS,13bS)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-one?
(1R,3aR,5aR,5bS,7aS,11aR,11bR,13aS,13bS)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[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 (1R,3aR,5aR,5bS,7aS,11aR,11bR,13aS,13bS)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-one is sourced from PubChem (CID 11888897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).