(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide

C41H60N2O3 — CID 155528231

IUPAC(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)NCCNC(=O)/C=C/c3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C41H60N2O3/c1-27-17-22-41(36(46)43-26-25-42-34(45)16-13-29-11-9-8-10-12-29)24-23-39(6)30(35(41)28(27)2)14-15-32-38(5)20-19-33(44)37(3,4)31(38)18-21-40(32,39)7/h8-14,16,27-28,31-33,35,44H,15,17-26H2,1-7H3,(H,42,45)(H,43,46)/b16-13+/t27-,28+,31+,32-,33+,35+,38+,39-,40-,41+/m1/s1
InChIKeyXVMCBODJCRWHJD-GHSGCPQESA-N
MW628.94 g/mol
LogP7.95
Rot. Bonds6

About (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide

(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide (PubChem CID 155528231) has the molecular formula C41H60N2O3 and a molecular weight of 628.94 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide.

Molecular Properties

Compound Name(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
PubChem CID155528231
Molecular FormulaC41H60N2O3
Molecular Weight628.94 g/mol
Exact Mass628.46
IUPAC Name(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)NCCNC(=O)/C=C/c3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C41H60N2O3/c1-27-17-22-41(36(46)43-26-25-42-34(45)16-13-29-11-9-8-10-12-29)24-23-39(6)30(35(41)28(27)2)14-15-32-38(5)20-19-33(44)37(3,4)31(38)18-21-40(32,39)7/h8-14,16,27-28,31-33,35,44H,15,17-26H2,1-7H3,(H,42,45)(H,43,46)/b16-13+/t27-,28+,31+,32-,33+,35+,38+,39-,40-,41+/m1/s1
InChIKeyXVMCBODJCRWHJD-GHSGCPQESA-N
XLogP7.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.94
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?
The IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide (CID 155528231) is (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide.
What is the SMILES notation for (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?
The canonical SMILES for (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide is C[C@H]1[C@H](C)CC[C@]2(C(=O)NCCNC(=O)/C=C/c3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?
The InChIKey is XVMCBODJCRWHJD-GHSGCPQESA-N. The full InChI is InChI=1S/C41H60N2O3/c1-27-17-22-41(36(46)43-26-25-42-34(45)16-13-29-11-9-8-10-12-29)24-23-39(6)30(35(41)28(27)2)14-15-32-38(5)20-19-33(44)37(3,4)31(38)18-21-40(32,39)7/h8-14,16,27-28,31-33,35,44H,15,17-26H2,1-7H3,(H,42,45)(H,43,46)/b16-13+/t27-,28+,31+,32-,33+,35+,38+,39-,40-,41+/m1/s1.
What are the key properties of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide has a molecular weight of 628.94 g/mol, XLogP of 7.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide is sourced from PubChem (CID 155528231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).