(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

C32H51NO3 — CID 70688772

IUPAC(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
SMILESC=C(C)C1CC[C@]2(C(=O)NCCO)CC[C@@]3(C)C(CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C32H51NO3/c1-20(2)21-10-15-32(27(36)33-18-19-34)17-16-30(6)22(26(21)32)8-9-24-29(5)13-12-25(35)28(3,4)23(29)11-14-31(24,30)7/h21-24,26,34H,1,8-19H2,2-7H3,(H,33,36)/t21?,22?,23?,24-,26?,29+,30+,31-,32+/m1/s1
InChIKeyGNDJHQSITGZIHC-VFPQQSNISA-N
MW497.76 g/mol
LogP6.32
Rot. Bonds4

About (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

(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 (PubChem CID 70688772) has the molecular formula C32H51NO3 and a molecular weight of 497.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70688772
Molecular FormulaC32H51NO3
Molecular Weight497.76 g/mol
Exact Mass497.39
IUPAC Name(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
SMILESC=C(C)C1CC[C@]2(C(=O)NCCO)CC[C@@]3(C)C(CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C32H51NO3/c1-20(2)21-10-15-32(27(36)33-18-19-34)17-16-30(6)22(26(21)32)8-9-24-29(5)13-12-25(35)28(3,4)23(29)11-14-31(24,30)7/h21-24,26,34H,1,8-19H2,2-7H3,(H,33,36)/t21?,22?,23?,24-,26?,29+,30+,31-,32+/m1/s1
InChIKeyGNDJHQSITGZIHC-VFPQQSNISA-N
XLogP6.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.76
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,11aR,11bR,13aR,13bR)-N-[2-[2-(2-aminoethylamino)ethylamino]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 155927313
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-(2-azidoethyl)-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 146014018
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
(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,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[3-[bis(2-cyanoethyl)amino]propyl]-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 155927171
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
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
CID 143201604
CID 143201604
(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-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 24852171
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)C1CC[C@]2(C(=O)NCCO)CC[C@@]3(C)C(CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12.
What is the InChIKey of (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?
The InChIKey is GNDJHQSITGZIHC-VFPQQSNISA-N. The full InChI is InChI=1S/C32H51NO3/c1-20(2)21-10-15-32(27(36)33-18-19-34)17-16-30(6)22(26(21)32)8-9-24-29(5)13-12-25(35)28(3,4)23(29)11-14-31(24,30)7/h21-24,26,34H,1,8-19H2,2-7H3,(H,33,36)/t21?,22?,23?,24-,26?,29+,30+,31-,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.76 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70688772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).