(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-benzyl-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

C37H53NO2 — CID 127041995

IUPAC(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-benzyl-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)[C@@H]1CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H53NO2/c1-24(2)26-15-20-37(32(40)38-23-25-11-9-8-10-12-25)22-21-35(6)27(31(26)37)13-14-29-34(5)18-17-30(39)33(3,4)28(34)16-19-36(29,35)7/h8-12,26-29,31H,1,13-23H2,2-7H3,(H,38,40)/t26-,27+,28-,29+,31+,34-,35+,36+,37-/m0/s1
InChIKeyIXAMOUKNCLAING-SSVRXCMJSA-N
MW543.84 g/mol
LogP8.53
Rot. Bonds4

About (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-benzyl-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,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-benzyl-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 127041995) has the molecular formula C37H53NO2 and a molecular weight of 543.84 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-benzyl-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,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-benzyl-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 CID127041995
Molecular FormulaC37H53NO2
Molecular Weight543.84 g/mol
Exact Mass543.41
IUPAC Name(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-benzyl-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)[C@@H]1CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H53NO2/c1-24(2)26-15-20-37(32(40)38-23-25-11-9-8-10-12-25)22-21-35(6)27(31(26)37)13-14-29-34(5)18-17-30(39)33(3,4)28(34)16-19-36(29,35)7/h8-12,26-29,31H,1,13-23H2,2-7H3,(H,38,40)/t26-,27+,28-,29+,31+,34-,35+,36+,37-/m0/s1
InChIKeyIXAMOUKNCLAING-SSVRXCMJSA-N
XLogP8.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.84
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-benzyl-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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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-benzyl-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,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-benzyl-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 127041995) is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-benzyl-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,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-benzyl-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,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-benzyl-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)[C@@H]1CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-benzyl-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 IXAMOUKNCLAING-SSVRXCMJSA-N. The full InChI is InChI=1S/C37H53NO2/c1-24(2)26-15-20-37(32(40)38-23-25-11-9-8-10-12-25)22-21-35(6)27(31(26)37)13-14-29-34(5)18-17-30(39)33(3,4)28(34)16-19-36(29,35)7/h8-12,26-29,31H,1,13-23H2,2-7H3,(H,38,40)/t26-,27+,28-,29+,31+,34-,35+,36+,37-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-benzyl-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,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-benzyl-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 543.84 g/mol, XLogP of 8.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-benzyl-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 127041995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).