(4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol

C26H36O2 — CID 59631012

IUPAC(4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol
SMILESC=C1CC[C@@H]2C[C@H]3[C@@H]4[C@H](CCC)Cc5cc(O)ccc5[C@H]4CC[C@]3(C)[C@]2(O)C1
InChIInChI=1S/C26H36O2/c1-4-5-17-12-18-13-20(27)8-9-21(18)22-10-11-25(3)23(24(17)22)14-19-7-6-16(2)15-26(19,25)28/h8-9,13,17,19,22-24,27-28H,2,4-7,10-12,14-15H2,1,3H3/t17-,19-,22-,23+,24-,25+,26+/m1/s1
InChIKeyAELHIIWLJXIUKT-VMGWPWJLSA-N
MW380.57 g/mol
LogP5.97
Rot. Bonds2

About (4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol

(4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol (PubChem CID 59631012) has the molecular formula C26H36O2 and a molecular weight of 380.57 g/mol. Its IUPAC name is (4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol.

Molecular Properties

Compound Name(4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol
PubChem CID59631012
Molecular FormulaC26H36O2
Molecular Weight380.57 g/mol
Exact Mass380.27
IUPAC Name(4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol
SMILESC=C1CC[C@@H]2C[C@H]3[C@@H]4[C@H](CCC)Cc5cc(O)ccc5[C@H]4CC[C@]3(C)[C@]2(O)C1
InChIInChI=1S/C26H36O2/c1-4-5-17-12-18-13-20(27)8-9-21(18)22-10-11-25(3)23(24(17)22)14-19-7-6-16(2)15-26(19,25)28/h8-9,13,17,19,22-24,27-28H,2,4-7,10-12,14-15H2,1,3H3/t17-,19-,22-,23+,24-,25+,26+/m1/s1
InChIKeyAELHIIWLJXIUKT-VMGWPWJLSA-N
XLogP5.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol with MolForge

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Related Compounds

(6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one
CID 163592771
(6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol
CID 158058653
N-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide
CID 42615379
3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
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(4R,8R,9S,20R)-20-ethyl-16-(hydroxymethyl)-9-methylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,13(18),14,16-tetraen-8-ol
CID 58430146
(7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 91390695
N-butyl-11-[(7R,8S,9S,13S,14S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
CID 69477799
7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372
(8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 142627734
(7R,8R,9S,13S,14S,17S)-13-methyl-7-undec-10-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 14280045
(7R,8R,9S,13S,14S,17S)-13-methyl-7-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10662947
(4S,6S,8S,9S,10S)-21-ethyl-17-methoxy-10-methyl-7-oxahexacyclo[11.8.0.02,10.04,9.06,8.014,19]henicosa-14(19),15,17-trien-9-ol
CID 159055191

Frequently Asked Questions

What is the IUPAC name of (4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol?
The IUPAC name of (4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol (CID 59631012) is (4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol.
What is the SMILES notation for (4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol?
The canonical SMILES for (4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol is C=C1CC[C@@H]2C[C@H]3[C@@H]4[C@H](CCC)Cc5cc(O)ccc5[C@H]4CC[C@]3(C)[C@]2(O)C1.
What is the InChIKey of (4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol?
The InChIKey is AELHIIWLJXIUKT-VMGWPWJLSA-N. The full InChI is InChI=1S/C26H36O2/c1-4-5-17-12-18-13-20(27)8-9-21(18)22-10-11-25(3)23(24(17)22)14-19-7-6-16(2)15-26(19,25)28/h8-9,13,17,19,22-24,27-28H,2,4-7,10-12,14-15H2,1,3H3/t17-,19-,22-,23+,24-,25+,26+/m1/s1.
What are the key properties of (4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol?
(4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol has a molecular weight of 380.57 g/mol, XLogP of 5.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol is sourced from PubChem (CID 59631012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).