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

C39H57NO4 — CID 54757183

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cc1
InChIInChI=1S/C39H57NO4/c1-34(2)30-13-17-39(7)32(37(30,5)16-14-31(34)42)29(41)23-27-28-24-36(4,19-18-35(28,3)20-21-38(27,39)6)33(43)40-22-15-25-9-11-26(44-8)12-10-25/h9-12,23,28,30-32,42H,13-22,24H2,1-8H3,(H,40,43)/t28-,30-,31-,32+,35+,36-,37-,38+,39+/m0/s1
InChIKeySKVFJBRZLFTLHC-HMPDDEAPSA-N
MW603.89 g/mol
LogP7.70
Rot. Bonds5

About (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (PubChem CID 54757183) has the molecular formula C39H57NO4 and a molecular weight of 603.89 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
PubChem CID54757183
Molecular FormulaC39H57NO4
Molecular Weight603.89 g/mol
Exact Mass603.43
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cc1
InChIInChI=1S/C39H57NO4/c1-34(2)30-13-17-39(7)32(37(30,5)16-14-31(34)42)29(41)23-27-28-24-36(4,19-18-35(28,3)20-21-38(27,39)6)33(43)40-22-15-25-9-11-26(44-8)12-10-25/h9-12,23,28,30-32,42H,13-22,24H2,1-8H3,(H,40,43)/t28-,30-,31-,32+,35+,36-,37-,38+,39+/m0/s1
InChIKeySKVFJBRZLFTLHC-HMPDDEAPSA-N
XLogP7.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.89
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (CID 54757183) is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is COc1ccc(CCNC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cc1.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The InChIKey is SKVFJBRZLFTLHC-HMPDDEAPSA-N. The full InChI is InChI=1S/C39H57NO4/c1-34(2)30-13-17-39(7)32(37(30,5)16-14-31(34)42)29(41)23-27-28-24-36(4,19-18-35(28,3)20-21-38(27,39)6)33(43)40-22-15-25-9-11-26(44-8)12-10-25/h9-12,23,28,30-32,42H,13-22,24H2,1-8H3,(H,40,43)/t28-,30-,31-,32+,35+,36-,37-,38+,39+/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide has a molecular weight of 603.89 g/mol, XLogP of 7.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 54757183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).