6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane

C42H84O — CID 142351134

IUPAC6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane
SMILESCC.CC.CC.CCC.CCC(C)CCC1(C)C(C)CCC2(C)C3CCC(C(C[C@H](C)C=C(C)C)C(C)C)C3C(=O)CC12
InChIInChI=1S/C33H58O.C3H8.3C2H6/c1-11-23(6)14-16-32(9)25(8)15-17-33(10)28-13-12-26(31(28)29(34)20-30(32)33)27(22(4)5)19-24(7)18-21(2)3;1-3-2;3*1-2/h18,22-28,30-31H,11-17,19-20H2,1-10H3;3H2,1-2H3;3*1-2H3/t23?,24-,25?,26?,27?,28?,30?,31?,32?,33?;;;;/m1..../s1
InChIKeyKVWFWGFEQFPOCC-HKWURECQSA-N
MW605.13 g/mol
LogP14.25
Rot. Bonds9

About 6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane

6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane (PubChem CID 142351134) has the molecular formula C42H84O and a molecular weight of 605.13 g/mol. Its IUPAC name is 6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane.

Molecular Properties

Compound Name6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane
PubChem CID142351134
Molecular FormulaC42H84O
Molecular Weight605.13 g/mol
Exact Mass604.65
IUPAC Name6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane
SMILESCC.CC.CC.CCC.CCC(C)CCC1(C)C(C)CCC2(C)C3CCC(C(C[C@H](C)C=C(C)C)C(C)C)C3C(=O)CC12
InChIInChI=1S/C33H58O.C3H8.3C2H6/c1-11-23(6)14-16-32(9)25(8)15-17-33(10)28-13-12-26(31(28)29(34)20-30(32)33)27(22(4)5)19-24(7)18-21(2)3;1-3-2;3*1-2/h18,22-28,30-31H,11-17,19-20H2,1-10H3;3H2,1-2H3;3*1-2H3/t23?,24-,25?,26?,27?,28?,30?,31?,32?,33?;;;;/m1..../s1
InChIKeyKVWFWGFEQFPOCC-HKWURECQSA-N
XLogP14.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.13
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane with MolForge

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Related Compounds

(3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]
CID 166035430
7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde
CID 155751221
Clerodane 6,7-dione
CID 5458784
(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid
CID 175247701
7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 162870852
(3R)-5-[(1R,2S,4aS,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
CID 38359869
(3R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
CID 38359358
(4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
CID 95224840
5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 56776389
5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 23786409
(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,4S)-4-methylhexan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170520155
2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate
CID 162974991

Frequently Asked Questions

What is the IUPAC name of 6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane?
The IUPAC name of 6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane (CID 142351134) is 6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane.
What is the SMILES notation for 6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane?
The canonical SMILES for 6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane is CC.CC.CC.CCC.CCC(C)CCC1(C)C(C)CCC2(C)C3CCC(C(C[C@H](C)C=C(C)C)C(C)C)C3C(=O)CC12.
What is the InChIKey of 6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane?
The InChIKey is KVWFWGFEQFPOCC-HKWURECQSA-N. The full InChI is InChI=1S/C33H58O.C3H8.3C2H6/c1-11-23(6)14-16-32(9)25(8)15-17-33(10)28-13-12-26(31(28)29(34)20-30(32)33)27(22(4)5)19-24(7)18-21(2)3;1-3-2;3*1-2/h18,22-28,30-31H,11-17,19-20H2,1-10H3;3H2,1-2H3;3*1-2H3/t23?,24-,25?,26?,27?,28?,30?,31?,32?,33?;;;;/m1..../s1.
What are the key properties of 6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane?
6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane has a molecular weight of 605.13 g/mol, XLogP of 14.25, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane is sourced from PubChem (CID 142351134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).