[(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate

C35H52N2O4 — CID 126683477

IUPAC[(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate
SMILESCCNC(=O)OC[C@]1(CC[C@]2(C)CC(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@]32C)CCC(C)(C)CC1C
InChIInChI=1S/C35H52N2O4/c1-10-37-29(40)41-22-35(15-13-30(3,4)18-23(35)2)16-14-32(7)20-25(38)17-27-33(8)19-24(21-36)28(39)31(5,6)26(33)11-12-34(27,32)9/h17,19,23,26H,10-16,18,20,22H2,1-9H3,(H,37,40)/t23?,26-,32+,33-,34+,35+/m0/s1
InChIKeyZXTMOKXHCCYNGD-RSGYXCAGSA-N
MW564.81 g/mol
LogP7.73
Rot. Bonds6

About [(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate

[(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate (PubChem CID 126683477) has the molecular formula C35H52N2O4 and a molecular weight of 564.81 g/mol. Its IUPAC name is [(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate.

Molecular Properties

Compound Name[(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate
PubChem CID126683477
Molecular FormulaC35H52N2O4
Molecular Weight564.81 g/mol
Exact Mass564.39
IUPAC Name[(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate
SMILESCCNC(=O)OC[C@]1(CC[C@]2(C)CC(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@]32C)CCC(C)(C)CC1C
InChIInChI=1S/C35H52N2O4/c1-10-37-29(40)41-22-35(15-13-30(3,4)18-23(35)2)16-14-32(7)20-25(38)17-27-33(8)19-24(21-36)28(39)31(5,6)26(33)11-12-34(27,32)9/h17,19,23,26H,10-16,18,20,22H2,1-9H3,(H,37,40)/t23?,26-,32+,33-,34+,35+/m0/s1
InChIKeyZXTMOKXHCCYNGD-RSGYXCAGSA-N
XLogP7.73
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate?
The IUPAC name of [(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate (CID 126683477) is [(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate.
What is the SMILES notation for [(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate?
The canonical SMILES for [(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate is CCNC(=O)OC[C@]1(CC[C@]2(C)CC(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@]32C)CCC(C)(C)CC1C.
What is the InChIKey of [(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate?
The InChIKey is ZXTMOKXHCCYNGD-RSGYXCAGSA-N. The full InChI is InChI=1S/C35H52N2O4/c1-10-37-29(40)41-22-35(15-13-30(3,4)18-23(35)2)16-14-32(7)20-25(38)17-27-33(8)19-24(21-36)28(39)31(5,6)26(33)11-12-34(27,32)9/h17,19,23,26H,10-16,18,20,22H2,1-9H3,(H,37,40)/t23?,26-,32+,33-,34+,35+/m0/s1.
What are the key properties of [(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate?
[(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate has a molecular weight of 564.81 g/mol, XLogP of 7.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate is sourced from PubChem (CID 126683477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).