cyclohepta-3,5-dien-1-ol;10,13-dimethyl-17-(5-methylhexyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;1-methyl-7-methylidene-5-propan-2-ylcyclohepta-1,3,5-triene

C55H98O2 — CID 144692623

IUPACcyclohepta-3,5-dien-1-ol;10,13-dimethyl-17-(5-methylhexyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;1-methyl-7-methylidene-5-propan-2-ylcyclohepta-1,3,5-triene
SMILESC=C1C=C(C(C)C)C=CC=C1C.CC.CC.CC.CC.CC.CC(C)CCCCC1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C.OC1CC=CC=CC1
InChIInChI=1S/C26H42O.C12H16.C7H10O.5C2H6/c1-18(2)7-5-6-8-19-10-12-23-22-11-9-20-17-21(27)13-15-26(20,4)24(22)14-16-25(19,23)3;1-9(2)12-7-5-6-10(3)11(4)8-12;8-7-5-3-1-2-4-6-7;5*1-2/h9,11,18-19,21,23-24,27H,5-8,10,12-17H2,1-4H3;5-9H,4H2,1-3H3;1-4,7-8H,5-6H2;5*1-2H3
InChIKeyHSTXAGYOVUZOSY-UHFFFAOYSA-N
MW791.39 g/mol
LogP17.09
Rot. Bonds6

About cyclohepta-3,5-dien-1-ol;10,13-dimethyl-17-(5-methylhexyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;1-methyl-7-methylidene-5-propan-2-ylcyclohepta-1,3,5-triene

cyclohepta-3,5-dien-1-ol;10,13-dimethyl-17-(5-methylhexyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;1-methyl-7-methylidene-5-propan-2-ylcyclohepta-1,3,5-triene (PubChem CID 144692623) has the molecular formula C55H98O2 and a molecular weight of 791.39 g/mol. Its IUPAC name is cyclohepta-3,5-dien-1-ol;10,13-dimethyl-17-(5-methylhexyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;1-methyl-7-methylidene-5-propan-2-ylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Namecyclohepta-3,5-dien-1-ol;10,13-dimethyl-17-(5-methylhexyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;1-methyl-7-methylidene-5-propan-2-ylcyclohepta-1,3,5-triene
PubChem CID144692623
Molecular FormulaC55H98O2
Molecular Weight791.39 g/mol
Exact Mass790.76
IUPAC Namecyclohepta-3,5-dien-1-ol;10,13-dimethyl-17-(5-methylhexyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;1-methyl-7-methylidene-5-propan-2-ylcyclohepta-1,3,5-triene
SMILESC=C1C=C(C(C)C)C=CC=C1C.CC.CC.CC.CC.CC.CC(C)CCCCC1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C.OC1CC=CC=CC1
InChIInChI=1S/C26H42O.C12H16.C7H10O.5C2H6/c1-18(2)7-5-6-8-19-10-12-23-22-11-9-20-17-21(27)13-15-26(20,4)24(22)14-16-25(19,23)3;1-9(2)12-7-5-6-10(3)11(4)8-12;8-7-5-3-1-2-4-6-7;5*1-2/h9,11,18-19,21,23-24,27H,5-8,10,12-17H2,1-4H3;5-9H,4H2,1-3H3;1-4,7-8H,5-6H2;5*1-2H3
InChIKeyHSTXAGYOVUZOSY-UHFFFAOYSA-N
XLogP17.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.39
LogP ≤ 517.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cyclohepta-3,5-dien-1-ol;10,13-dimethyl-17-(5-methylhexyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;1-methyl-7-methylidene-5-propan-2-ylcyclohepta-1,3,5-triene with MolForge

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Related Compounds

(3S,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70864193
10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 19070755
10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 142080757
(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-4-methylpentan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54331810
(3S,9S,10R,13R,14R,17R)-17-[(5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57378372
(3S,9R,10S,13R,14R,17R)-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162432390
(6R)-6-[(9S,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
CID 70632118
(3S,9S,10R,13R,14R,17R)-17-[(2R)-6,7-dimethyloctan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 176870493
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
(17S)-10,13-dimethyl-17-(5-methylhexyl)-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-amine;methane
CID 143227841
10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
CID 178166071

Frequently Asked Questions

What is the IUPAC name of cyclohepta-3,5-dien-1-ol;10,13-dimethyl-17-(5-methylhexyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;1-methyl-7-methylidene-5-propan-2-ylcyclohepta-1,3,5-triene?
The IUPAC name of cyclohepta-3,5-dien-1-ol;10,13-dimethyl-17-(5-methylhexyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;1-methyl-7-methylidene-5-propan-2-ylcyclohepta-1,3,5-triene (CID 144692623) is cyclohepta-3,5-dien-1-ol;10,13-dimethyl-17-(5-methylhexyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;1-methyl-7-methylidene-5-propan-2-ylcyclohepta-1,3,5-triene.
What is the SMILES notation for cyclohepta-3,5-dien-1-ol;10,13-dimethyl-17-(5-methylhexyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;1-methyl-7-methylidene-5-propan-2-ylcyclohepta-1,3,5-triene?
The canonical SMILES for cyclohepta-3,5-dien-1-ol;10,13-dimethyl-17-(5-methylhexyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;1-methyl-7-methylidene-5-propan-2-ylcyclohepta-1,3,5-triene is C=C1C=C(C(C)C)C=CC=C1C.CC.CC.CC.CC.CC.CC(C)CCCCC1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C.OC1CC=CC=CC1.
What is the InChIKey of cyclohepta-3,5-dien-1-ol;10,13-dimethyl-17-(5-methylhexyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;1-methyl-7-methylidene-5-propan-2-ylcyclohepta-1,3,5-triene?
The InChIKey is HSTXAGYOVUZOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O.C12H16.C7H10O.5C2H6/c1-18(2)7-5-6-8-19-10-12-23-22-11-9-20-17-21(27)13-15-26(20,4)24(22)14-16-25(19,23)3;1-9(2)12-7-5-6-10(3)11(4)8-12;8-7-5-3-1-2-4-6-7;5*1-2/h9,11,18-19,21,23-24,27H,5-8,10,12-17H2,1-4H3;5-9H,4H2,1-3H3;1-4,7-8H,5-6H2;5*1-2H3.
What are the key properties of cyclohepta-3,5-dien-1-ol;10,13-dimethyl-17-(5-methylhexyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;1-methyl-7-methylidene-5-propan-2-ylcyclohepta-1,3,5-triene?
cyclohepta-3,5-dien-1-ol;10,13-dimethyl-17-(5-methylhexyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;1-methyl-7-methylidene-5-propan-2-ylcyclohepta-1,3,5-triene has a molecular weight of 791.39 g/mol, XLogP of 17.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-3,5-dien-1-ol;10,13-dimethyl-17-(5-methylhexyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;1-methyl-7-methylidene-5-propan-2-ylcyclohepta-1,3,5-triene is sourced from PubChem (CID 144692623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).