(4bR,8aR)-2-(2-cycloheptylpropan-2-yl)-6,9,9-trimethyl-5,8,8a,10-tetrahydro-4bH-phenanthren-4-ol

C27H40O — CID 70807472

IUPAC(4bR,8aR)-2-(2-cycloheptylpropan-2-yl)-6,9,9-trimethyl-5,8,8a,10-tetrahydro-4bH-phenanthren-4-ol
SMILESCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C3CCCCCC3)cc1CC2(C)C
InChIInChI=1S/C27H40O/c1-18-12-13-23-22(14-18)25-19(17-26(23,2)3)15-21(16-24(25)28)27(4,5)20-10-8-6-7-9-11-20/h12,15-16,20,22-23,28H,6-11,13-14,17H2,1-5H3/t22-,23-/m1/s1
InChIKeyGRYKZQCBUPUYBV-DHIUTWEWSA-N
MW380.62 g/mol
LogP7.66
Rot. Bonds2

About (4bR,8aR)-2-(2-cycloheptylpropan-2-yl)-6,9,9-trimethyl-5,8,8a,10-tetrahydro-4bH-phenanthren-4-ol

(4bR,8aR)-2-(2-cycloheptylpropan-2-yl)-6,9,9-trimethyl-5,8,8a,10-tetrahydro-4bH-phenanthren-4-ol (PubChem CID 70807472) has the molecular formula C27H40O and a molecular weight of 380.62 g/mol. Its IUPAC name is (4bR,8aR)-2-(2-cycloheptylpropan-2-yl)-6,9,9-trimethyl-5,8,8a,10-tetrahydro-4bH-phenanthren-4-ol.

Molecular Properties

Compound Name(4bR,8aR)-2-(2-cycloheptylpropan-2-yl)-6,9,9-trimethyl-5,8,8a,10-tetrahydro-4bH-phenanthren-4-ol
PubChem CID70807472
Molecular FormulaC27H40O
Molecular Weight380.62 g/mol
Exact Mass380.31
IUPAC Name(4bR,8aR)-2-(2-cycloheptylpropan-2-yl)-6,9,9-trimethyl-5,8,8a,10-tetrahydro-4bH-phenanthren-4-ol
SMILESCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C3CCCCCC3)cc1CC2(C)C
InChIInChI=1S/C27H40O/c1-18-12-13-23-22(14-18)25-19(17-26(23,2)3)15-21(16-24(25)28)27(4,5)20-10-8-6-7-9-11-20/h12,15-16,20,22-23,28H,6-11,13-14,17H2,1-5H3/t22-,23-/m1/s1
InChIKeyGRYKZQCBUPUYBV-DHIUTWEWSA-N
XLogP7.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4bR,8aR)-2-(2-cycloheptylpropan-2-yl)-6,9,9-trimethyl-5,8,8a,10-tetrahydro-4bH-phenanthren-4-ol?
The IUPAC name of (4bR,8aR)-2-(2-cycloheptylpropan-2-yl)-6,9,9-trimethyl-5,8,8a,10-tetrahydro-4bH-phenanthren-4-ol (CID 70807472) is (4bR,8aR)-2-(2-cycloheptylpropan-2-yl)-6,9,9-trimethyl-5,8,8a,10-tetrahydro-4bH-phenanthren-4-ol.
What is the SMILES notation for (4bR,8aR)-2-(2-cycloheptylpropan-2-yl)-6,9,9-trimethyl-5,8,8a,10-tetrahydro-4bH-phenanthren-4-ol?
The canonical SMILES for (4bR,8aR)-2-(2-cycloheptylpropan-2-yl)-6,9,9-trimethyl-5,8,8a,10-tetrahydro-4bH-phenanthren-4-ol is CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C3CCCCCC3)cc1CC2(C)C.
What is the InChIKey of (4bR,8aR)-2-(2-cycloheptylpropan-2-yl)-6,9,9-trimethyl-5,8,8a,10-tetrahydro-4bH-phenanthren-4-ol?
The InChIKey is GRYKZQCBUPUYBV-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H40O/c1-18-12-13-23-22(14-18)25-19(17-26(23,2)3)15-21(16-24(25)28)27(4,5)20-10-8-6-7-9-11-20/h12,15-16,20,22-23,28H,6-11,13-14,17H2,1-5H3/t22-,23-/m1/s1.
What are the key properties of (4bR,8aR)-2-(2-cycloheptylpropan-2-yl)-6,9,9-trimethyl-5,8,8a,10-tetrahydro-4bH-phenanthren-4-ol?
(4bR,8aR)-2-(2-cycloheptylpropan-2-yl)-6,9,9-trimethyl-5,8,8a,10-tetrahydro-4bH-phenanthren-4-ol has a molecular weight of 380.62 g/mol, XLogP of 7.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,8aR)-2-(2-cycloheptylpropan-2-yl)-6,9,9-trimethyl-5,8,8a,10-tetrahydro-4bH-phenanthren-4-ol is sourced from PubChem (CID 70807472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).