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

C39H55NO4 — CID 54757283

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-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)CCC(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cc1
InChIInChI=1S/C39H55NO4/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/h9-12,23,28,30,32H,13-22,24H2,1-8H3,(H,40,43)/t28-,30-,32+,35+,36-,37-,38+,39+/m0/s1
InChIKeyUQYNCIWNIXEHEX-BDDMGLRVSA-N
MW601.87 g/mol
LogP7.90
Rot. Bonds5

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

(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide (PubChem CID 54757283) has the molecular formula C39H55NO4 and a molecular weight of 601.87 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
PubChem CID54757283
Molecular FormulaC39H55NO4
Molecular Weight601.87 g/mol
Exact Mass601.41
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-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)CCC(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cc1
InChIInChI=1S/C39H55NO4/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/h9-12,23,28,30,32H,13-22,24H2,1-8H3,(H,40,43)/t28-,30-,32+,35+,36-,37-,38+,39+/m0/s1
InChIKeyUQYNCIWNIXEHEX-BDDMGLRVSA-N
XLogP7.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.87
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide (CID 54757283) is (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-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)CCC(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cc1.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide?
The InChIKey is UQYNCIWNIXEHEX-BDDMGLRVSA-N. The full InChI is InChI=1S/C39H55NO4/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/h9-12,23,28,30,32H,13-22,24H2,1-8H3,(H,40,43)/t28-,30-,32+,35+,36-,37-,38+,39+/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide?
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide has a molecular weight of 601.87 g/mol, XLogP of 7.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-N-[2-(4-methoxyphenyl)ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide is sourced from PubChem (CID 54757283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).