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

C41H63N3O3 — CID 70685179

IUPAC(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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@@H](N)Cc3ccccc3)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/C41H63N3O3/c1-26-15-20-41(36(47)44-24-23-43-35(46)30(42)25-28-11-9-8-10-12-28)22-21-39(6)29(34(41)27(26)2)13-14-32-38(5)18-17-33(45)37(3,4)31(38)16-19-40(32,39)7/h8-13,26-27,30-34,45H,14-25,42H2,1-7H3,(H,43,46)(H,44,47)/t26-,27+,30+,31+,32-,33+,34+,38+,39-,40-,41+/m1/s1
InChIKeyOYLZEBAYPFZNTP-ZJXDOTQFSA-N
MW645.97 g/mol
LogP6.81
Rot. Bonds7

About (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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)-N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide (PubChem CID 70685179) has the molecular formula C41H63N3O3 and a molecular weight of 645.97 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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)-N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
PubChem CID70685179
Molecular FormulaC41H63N3O3
Molecular Weight645.97 g/mol
Exact Mass645.49
IUPAC Name(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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@@H](N)Cc3ccccc3)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/C41H63N3O3/c1-26-15-20-41(36(47)44-24-23-43-35(46)30(42)25-28-11-9-8-10-12-28)22-21-39(6)29(34(41)27(26)2)13-14-32-38(5)18-17-33(45)37(3,4)31(38)16-19-40(32,39)7/h8-13,26-27,30-34,45H,14-25,42H2,1-7H3,(H,43,46)(H,44,47)/t26-,27+,30+,31+,32-,33+,34+,38+,39-,40-,41+/m1/s1
InChIKeyOYLZEBAYPFZNTP-ZJXDOTQFSA-N
XLogP6.81
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.97
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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)-N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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)-N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide (CID 70685179) is (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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)-N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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)-N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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@@H](N)Cc3ccccc3)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)-N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?
The InChIKey is OYLZEBAYPFZNTP-ZJXDOTQFSA-N. The full InChI is InChI=1S/C41H63N3O3/c1-26-15-20-41(36(47)44-24-23-43-35(46)30(42)25-28-11-9-8-10-12-28)22-21-39(6)29(34(41)27(26)2)13-14-32-38(5)18-17-33(45)37(3,4)31(38)16-19-40(32,39)7/h8-13,26-27,30-34,45H,14-25,42H2,1-7H3,(H,43,46)(H,44,47)/t26-,27+,30+,31+,32-,33+,34+,38+,39-,40-,41+/m1/s1.
What are the key properties of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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)-N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide has a molecular weight of 645.97 g/mol, XLogP of 6.81, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide is sourced from PubChem (CID 70685179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).