(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-hydroxy-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

C40H59NO5 — CID 54757180

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-hydroxy-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)cc1OC
InChIInChI=1S/C40H59NO5/c1-35(2)31-12-16-40(7)33(38(31,5)15-13-32(35)43)28(42)23-26-27-24-37(4,18-17-36(27,3)19-20-39(26,40)6)34(44)41-21-14-25-10-11-29(45-8)30(22-25)46-9/h10-11,22-23,27,31-33,43H,12-21,24H2,1-9H3,(H,41,44)/t27-,31-,32-,33+,36+,37-,38-,39+,40+/m0/s1
InChIKeyKBIJZJDJDKYDPO-VHIBYSBJSA-N
MW633.91 g/mol
LogP7.70
Rot. Bonds6

About (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-hydroxy-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)-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-hydroxy-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 54757180) has the molecular formula C40H59NO5 and a molecular weight of 633.91 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-hydroxy-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)-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-hydroxy-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 CID54757180
Molecular FormulaC40H59NO5
Molecular Weight633.91 g/mol
Exact Mass633.44
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-hydroxy-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)cc1OC
InChIInChI=1S/C40H59NO5/c1-35(2)31-12-16-40(7)33(38(31,5)15-13-32(35)43)28(42)23-26-27-24-37(4,18-17-36(27,3)19-20-39(26,40)6)34(44)41-21-14-25-10-11-29(45-8)30(22-25)46-9/h10-11,22-23,27,31-33,43H,12-21,24H2,1-9H3,(H,41,44)/t27-,31-,32-,33+,36+,37-,38-,39+,40+/m0/s1
InChIKeyKBIJZJDJDKYDPO-VHIBYSBJSA-N
XLogP7.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.91
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-hydroxy-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)-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-hydroxy-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)-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-hydroxy-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 54757180) is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-hydroxy-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)-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-hydroxy-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)-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-hydroxy-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)cc1OC.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-hydroxy-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 KBIJZJDJDKYDPO-VHIBYSBJSA-N. The full InChI is InChI=1S/C40H59NO5/c1-35(2)31-12-16-40(7)33(38(31,5)15-13-32(35)43)28(42)23-26-27-24-37(4,18-17-36(27,3)19-20-39(26,40)6)34(44)41-21-14-25-10-11-29(45-8)30(22-25)46-9/h10-11,22-23,27,31-33,43H,12-21,24H2,1-9H3,(H,41,44)/t27-,31-,32-,33+,36+,37-,38-,39+,40+/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-hydroxy-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)-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-hydroxy-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 633.91 g/mol, XLogP of 7.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-hydroxy-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 54757180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).