(1R,3aS,5aR,5bR,7aR,8S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-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

C33H52O2 — CID 118065939

IUPAC(1R,3aS,5aR,5bR,7aR,8S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-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
SMILESC=C(C)C1CC[C@]2(C(=C)OC)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)[C@@](C)(CC)[C@@H]5CC[C@]43C)C12
InChIInChI=1S/C33H52O2/c1-10-29(5)25-14-17-32(8)26(30(25,6)16-15-27(29)34)12-11-24-28-23(21(2)3)13-18-33(28,22(4)35-9)20-19-31(24,32)7/h23-26,28H,2,4,10-20H2,1,3,5-9H3/t23?,24?,25-,26?,28?,29-,30-,31+,32+,33+/m0/s1
InChIKeyHBPYPXOPBJFIES-ITHRBYSJSA-N
MW480.78 g/mol
LogP8.76
Rot. Bonds4

About (1R,3aS,5aR,5bR,7aR,8S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-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

(1R,3aS,5aR,5bR,7aR,8S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-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 (PubChem CID 118065939) has the molecular formula C33H52O2 and a molecular weight of 480.78 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,8S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-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.

Molecular Properties

Compound Name(1R,3aS,5aR,5bR,7aR,8S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-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
PubChem CID118065939
Molecular FormulaC33H52O2
Molecular Weight480.78 g/mol
Exact Mass480.40
IUPAC Name(1R,3aS,5aR,5bR,7aR,8S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-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
SMILESC=C(C)C1CC[C@]2(C(=C)OC)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)[C@@](C)(CC)[C@@H]5CC[C@]43C)C12
InChIInChI=1S/C33H52O2/c1-10-29(5)25-14-17-32(8)26(30(25,6)16-15-27(29)34)12-11-24-28-23(21(2)3)13-18-33(28,22(4)35-9)20-19-31(24,32)7/h23-26,28H,2,4,10-20H2,1,3,5-9H3/t23?,24?,25-,26?,28?,29-,30-,31+,32+,33+/m0/s1
InChIKeyHBPYPXOPBJFIES-ITHRBYSJSA-N
XLogP8.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3aS,5aR,5bR,7aR,8S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-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 with MolForge

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Related Compounds

8-ethyl-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid;8-ethyl-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 161074783
methyl 2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate
CID 10864330
(2-ethoxy-2-oxoethyl) (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 118715598
potassium (1R,5aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 44655528
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 162852762
(1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbohydrazide
CID 70688770
(1R,3aS,5aS,5bR,11aR,11bR)-N-(2-hydroxyethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
CID 70688772
dimethyl 2-[[(1R,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]butanedioate
CID 143591222
(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-N-[2-(dimethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
CID 67776750
(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 89056602
(1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 45137679
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 87536172

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,8S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-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?
The IUPAC name of (1R,3aS,5aR,5bR,7aR,8S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-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 118065939) is (1R,3aS,5aR,5bR,7aR,8S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-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.
What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,8S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-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?
The canonical SMILES for (1R,3aS,5aR,5bR,7aR,8S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-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 is C=C(C)C1CC[C@]2(C(=C)OC)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)[C@@](C)(CC)[C@@H]5CC[C@]43C)C12.
What is the InChIKey of (1R,3aS,5aR,5bR,7aR,8S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-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?
The InChIKey is HBPYPXOPBJFIES-ITHRBYSJSA-N. The full InChI is InChI=1S/C33H52O2/c1-10-29(5)25-14-17-32(8)26(30(25,6)16-15-27(29)34)12-11-24-28-23(21(2)3)13-18-33(28,22(4)35-9)20-19-31(24,32)7/h23-26,28H,2,4,10-20H2,1,3,5-9H3/t23?,24?,25-,26?,28?,29-,30-,31+,32+,33+/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,8S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-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?
(1R,3aS,5aR,5bR,7aR,8S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-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 has a molecular weight of 480.78 g/mol, XLogP of 8.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,7aR,8S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-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 is sourced from PubChem (CID 118065939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).