(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

C34H49N3O3 — CID 118121569

IUPAC(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
SMILESCCCC(C)(C)CC[C@@](C)(CC[C@]1(C)CC(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CC[C@]21C)c1nnco1
InChIInChI=1S/C34H49N3O3/c1-10-12-29(2,3)14-15-31(6,28-37-36-22-40-28)16-17-32(7)20-24(38)18-26-33(8)19-23(21-35)27(39)30(4,5)25(33)11-13-34(26,32)9/h18-19,22,25H,10-17,20H2,1-9H3/t25-,31-,32+,33-,34+/m0/s1
InChIKeyMNOWROSJHSKYMZ-HWRQDYOMSA-N
MW547.78 g/mol
LogP8.10
Rot. Bonds9

About (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

(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 (PubChem CID 118121569) has the molecular formula C34H49N3O3 and a molecular weight of 547.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118121569
Molecular FormulaC34H49N3O3
Molecular Weight547.78 g/mol
Exact Mass547.38
IUPAC Name(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
SMILESCCCC(C)(C)CC[C@@](C)(CC[C@]1(C)CC(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CC[C@]21C)c1nnco1
InChIInChI=1S/C34H49N3O3/c1-10-12-29(2,3)14-15-31(6,28-37-36-22-40-28)16-17-32(7)20-24(38)18-26-33(8)19-23(21-35)27(39)30(4,5)25(33)11-13-34(26,32)9/h18-19,22,25H,10-17,20H2,1-9H3/t25-,31-,32+,33-,34+/m0/s1
InChIKeyMNOWROSJHSKYMZ-HWRQDYOMSA-N
XLogP8.10
TPSA96.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.78
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

N-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide
CID 118963457
(4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 90249267
[(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
(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 54580982
(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
(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,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
(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
[(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate
CID 130426667
4b,8,8-trimethyl-3,7-dioxo-10a-sulfanyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883489
methyl (E,4S)-4-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-4,7,7-trimethyldec-2-enoate
CID 126683459
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC(C)(C)CC[C@@](C)(CC[C@]1(C)CC(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CC[C@]21C)c1nnco1.
What is the InChIKey of (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?
The InChIKey is MNOWROSJHSKYMZ-HWRQDYOMSA-N. The full InChI is InChI=1S/C34H49N3O3/c1-10-12-29(2,3)14-15-31(6,28-37-36-22-40-28)16-17-32(7)20-24(38)18-26-33(8)19-23(21-35)27(39)30(4,5)25(33)11-13-34(26,32)9/h18-19,22,25H,10-17,20H2,1-9H3/t25-,31-,32+,33-,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 547.78 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118121569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).