(2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol

C35H58O — CID 102094780

IUPAC(2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol
SMILESCC1=CC[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]2(C)[C@H]1CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CO
InChIInChI=1S/C35H58O/c1-26(13-10-15-28(3)21-25-36)12-9-14-27(2)16-18-30-29(4)17-19-32-34(30,7)24-20-31-33(5,6)22-11-23-35(31,32)8/h13-14,17,21,30-32,36H,9-12,15-16,18-20,22-25H2,1-8H3/b26-13-,27-14-,28-21-/t30-,31+,32+,34+,35+/m0/s1
InChIKeyTXTQQIZXTUHDCH-ONWHHDGISA-N
MW494.85 g/mol
LogP10.37
Rot. Bonds10

About (2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol

(2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol (PubChem CID 102094780) has the molecular formula C35H58O and a molecular weight of 494.85 g/mol. Its IUPAC name is (2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol.

Molecular Properties

Compound Name(2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol
PubChem CID102094780
Molecular FormulaC35H58O
Molecular Weight494.85 g/mol
Exact Mass494.45
IUPAC Name(2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol
SMILESCC1=CC[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]2(C)[C@H]1CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CO
InChIInChI=1S/C35H58O/c1-26(13-10-15-28(3)21-25-36)12-9-14-27(2)16-18-30-29(4)17-19-32-34(30,7)24-20-31-33(5,6)22-11-23-35(31,32)8/h13-14,17,21,30-32,36H,9-12,15-16,18-20,22-25H2,1-8H3/b26-13-,27-14-,28-21-/t30-,31+,32+,34+,35+/m0/s1
InChIKeyTXTQQIZXTUHDCH-ONWHHDGISA-N
XLogP10.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.85
LogP ≤ 510.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol?
The IUPAC name of (2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol (CID 102094780) is (2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol.
What is the SMILES notation for (2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol?
The canonical SMILES for (2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol is CC1=CC[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]2(C)[C@H]1CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CO.
What is the InChIKey of (2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol?
The InChIKey is TXTQQIZXTUHDCH-ONWHHDGISA-N. The full InChI is InChI=1S/C35H58O/c1-26(13-10-15-28(3)21-25-36)12-9-14-27(2)16-18-30-29(4)17-19-32-34(30,7)24-20-31-33(5,6)22-11-23-35(31,32)8/h13-14,17,21,30-32,36H,9-12,15-16,18-20,22-25H2,1-8H3/b26-13-,27-14-,28-21-/t30-,31+,32+,34+,35+/m0/s1.
What are the key properties of (2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol?
(2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol has a molecular weight of 494.85 g/mol, XLogP of 10.37, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol is sourced from PubChem (CID 102094780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).