3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol

C25H51NO2 — CID 142985287

IUPAC3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol
SMILESC.C=C1CCC2C(C(O)CC3(C)C(C)CCC23)C1(C)/C=C\C.CC.CN.CO
InChIInChI=1S/C20H32O.C2H6.CH5N.CH4O.CH4/c1-6-11-19(4)13(2)7-9-15-16-10-8-14(3)20(16,5)12-17(21)18(15)19;3*1-2;/h6,11,14-18,21H,2,7-10,12H2,1,3-5H3;1-2H3;2H2,1H3;2H,1H3;1H4/b11-6-;;;;
InChIKeyHQPSWQPUGUDZPX-HAPCVOICSA-N
MW397.69 g/mol
LogP5.81
Rot. Bonds1

About 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol

3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol (PubChem CID 142985287) has the molecular formula C25H51NO2 and a molecular weight of 397.69 g/mol. Its IUPAC name is 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol.

Molecular Properties

Compound Name3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol
PubChem CID142985287
Molecular FormulaC25H51NO2
Molecular Weight397.69 g/mol
Exact Mass397.39
IUPAC Name3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol
SMILESC.C=C1CCC2C(C(O)CC3(C)C(C)CCC23)C1(C)/C=C\C.CC.CN.CO
InChIInChI=1S/C20H32O.C2H6.CH5N.CH4O.CH4/c1-6-11-19(4)13(2)7-9-15-16-10-8-14(3)20(16,5)12-17(21)18(15)19;3*1-2;/h6,11,14-18,21H,2,7-10,12H2,1,3-5H3;1-2H3;2H2,1H3;2H,1H3;1H4/b11-6-;;;;
InChIKeyHQPSWQPUGUDZPX-HAPCVOICSA-N
XLogP5.81
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol
CID 142985288
(2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine
CID 143830263
(2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde
CID 142854517
(17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol
CID 142985555
(2S,3S,5S,8S,9S,10S,11S,13R,14S,17R)-2-ethoxy-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 121369446
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
(4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one
CID 142963680
(10R,13R)-10-hydroxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 58916156
(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol
CID 142985410
2-hydroxy-1-(11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 143419347
(8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162952134

Frequently Asked Questions

What is the IUPAC name of 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol?
The IUPAC name of 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol (CID 142985287) is 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol.
What is the SMILES notation for 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol?
The canonical SMILES for 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol is C.C=C1CCC2C(C(O)CC3(C)C(C)CCC23)C1(C)/C=C\C.CC.CN.CO.
What is the InChIKey of 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol?
The InChIKey is HQPSWQPUGUDZPX-HAPCVOICSA-N. The full InChI is InChI=1S/C20H32O.C2H6.CH5N.CH4O.CH4/c1-6-11-19(4)13(2)7-9-15-16-10-8-14(3)20(16,5)12-17(21)18(15)19;3*1-2;/h6,11,14-18,21H,2,7-10,12H2,1,3-5H3;1-2H3;2H2,1H3;2H,1H3;1H4/b11-6-;;;;.
What are the key properties of 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol?
3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol has a molecular weight of 397.69 g/mol, XLogP of 5.81, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol is sourced from PubChem (CID 142985287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).