(8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C27H30O4 — CID 100898940

IUPAC(8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)/C(=C/c3ccc4c(c3)OCO4)C[C@@H]12
InChIInChI=1S/C27H30O4/c1-27-10-9-21-20-7-5-19(29-2)13-17(20)4-6-22(21)23(27)14-18(26(27)28)11-16-3-8-24-25(12-16)31-15-30-24/h3,5,7-8,11-13,21-23,26,28H,4,6,9-10,14-15H2,1-2H3/b18-11+/t21-,22-,23+,26+,27+/m1/s1
InChIKeyJFDHIMAJTWDPBB-ORTUWQJKSA-N
MW418.53 g/mol
LogP5.33
Rot. Bonds2

About (8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 100898940) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is (8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
PubChem CID100898940
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Name(8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)/C(=C/c3ccc4c(c3)OCO4)C[C@@H]12
InChIInChI=1S/C27H30O4/c1-27-10-9-21-20-7-5-19(29-2)13-17(20)4-6-22(21)23(27)14-18(26(27)28)11-16-3-8-24-25(12-16)31-15-30-24/h3,5,7-8,11-13,21-23,26,28H,4,6,9-10,14-15H2,1-2H3/b18-11+/t21-,22-,23+,26+,27+/m1/s1
InChIKeyJFDHIMAJTWDPBB-ORTUWQJKSA-N
XLogP5.33
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8S,9R,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 95564287
(8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 51707267
(8R,9R,13S,14R,16E,17R)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 51707654
[(8S,9R,13S,14S,16E,17R)-3-methoxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 51852067
[(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 19589886
[(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 91227252
(8S,9R,13S,14S,16E,17S)-16-benzylidene-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 51475542
(8R,9S,13S,14S,16E,17R)-3-ethoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 124828111
(13S,17S)-3-aminoperoxysulfanyloxy-16-benzylidene-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 91281370
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 100898940) is (8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)/C(=C/c3ccc4c(c3)OCO4)C[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is JFDHIMAJTWDPBB-ORTUWQJKSA-N. The full InChI is InChI=1S/C27H30O4/c1-27-10-9-21-20-7-5-19(29-2)13-17(20)4-6-22(21)23(27)14-18(26(27)28)11-16-3-8-24-25(12-16)31-15-30-24/h3,5,7-8,11-13,21-23,26,28H,4,6,9-10,14-15H2,1-2H3/b18-11+/t21-,22-,23+,26+,27+/m1/s1.
What are the key properties of (8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 418.53 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 100898940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).