(4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile

C35H55NO3 — CID 126683438

IUPAC(4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile
SMILESCCC(C)(C)CC[C@](C)(CCOC)CC[C@]1(C)C(C)C(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C35H55NO3/c1-12-30(3,4)15-16-32(7,19-20-39-11)17-18-34(9)24(2)26(37)21-28-33(8)22-25(23-36)29(38)31(5,6)27(33)13-14-35(28,34)10/h21-22,24,27H,12-20H2,1-11H3/t24?,27-,32-,33-,34+,35+/m0/s1
InChIKeyCCVCLWBMYRBSOX-HWNZHHNHSA-N
MW537.83 g/mol
LogP8.66
Rot. Bonds10

About (4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile

(4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile (PubChem CID 126683438) has the molecular formula C35H55NO3 and a molecular weight of 537.83 g/mol. Its IUPAC name is (4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile.

Molecular Properties

Compound Name(4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile
PubChem CID126683438
Molecular FormulaC35H55NO3
Molecular Weight537.83 g/mol
Exact Mass537.42
IUPAC Name(4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile
SMILESCCC(C)(C)CC[C@](C)(CCOC)CC[C@]1(C)C(C)C(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C35H55NO3/c1-12-30(3,4)15-16-32(7,19-20-39-11)17-18-34(9)24(2)26(37)21-28-33(8)22-25(23-36)29(38)31(5,6)27(33)13-14-35(28,34)10/h21-22,24,27H,12-20H2,1-11H3/t24?,27-,32-,33-,34+,35+/m0/s1
InChIKeyCCVCLWBMYRBSOX-HWNZHHNHSA-N
XLogP8.66
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.83
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile with MolForge

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Related Compounds

(4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 70672785
(4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 71215573
(1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile
CID 126683498
(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 54580982
(4aR,6aS,6aS,6bR,8aR,14bS)-8a-ethyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 144797081
tert-butyl 3-(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoate
CID 123555810
N-[(4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2-difluorobutanamide
CID 134527075
methyl 3-[(4aR,6aR,6bS,8aR,12aS,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate
CID 170093272
(4aS,8R,8aS,10aR)-1,1,4a,8,8a-pentamethyl-2,6-dioxo-8-[(3S)-3,6,6-trimethyl-3-(1,3,4-oxadiazol-2-yl)nonyl]-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile
CID 118121569
ethyl 11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 74982043
methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate
CID 146506400
(6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2,8a-dicarbonitrile
CID 70171176

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile?
The IUPAC name of (4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile (CID 126683438) is (4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile.
What is the SMILES notation for (4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile?
The canonical SMILES for (4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile is CCC(C)(C)CC[C@](C)(CCOC)CC[C@]1(C)C(C)C(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CC[C@]21C.
What is the InChIKey of (4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile?
The InChIKey is CCVCLWBMYRBSOX-HWNZHHNHSA-N. The full InChI is InChI=1S/C35H55NO3/c1-12-30(3,4)15-16-32(7,19-20-39-11)17-18-34(9)24(2)26(37)21-28-33(8)22-25(23-36)29(38)31(5,6)27(33)13-14-35(28,34)10/h21-22,24,27H,12-20H2,1-11H3/t24?,27-,32-,33-,34+,35+/m0/s1.
What are the key properties of (4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile?
(4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile has a molecular weight of 537.83 g/mol, XLogP of 8.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile is sourced from PubChem (CID 126683438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).