(10'R,13'S,17'S)-17'-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol

C29H37Cl2NO4 — CID 135623754

IUPAC(10'R,13'S,17'S)-17'-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
SMILESC[C@]12CCC3(CC1=CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)C/N=C/c1cc(Cl)cc(Cl)c1O)OCCO3
InChIInChI=1S/C29H37Cl2NO4/c1-26-9-10-29(35-11-12-36-29)15-19(26)3-4-21-22(26)5-7-27(2)23(21)6-8-28(27,34)17-32-16-18-13-20(30)14-24(31)25(18)33/h3,13-14,16,21-23,33-34H,4-12,15,17H2,1-2H3/b32-16+/t21?,22?,23?,26-,27-,28+/m0/s1
InChIKeyIMNYBTVHQUPUHM-FCLYPYDKSA-N
MW534.52 g/mol
LogP6.55
Rot. Bonds3

About (10'R,13'S,17'S)-17'-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol

(10'R,13'S,17'S)-17'-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol (PubChem CID 135623754) has the molecular formula C29H37Cl2NO4 and a molecular weight of 534.52 g/mol. Its IUPAC name is (10'R,13'S,17'S)-17'-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol.

Molecular Properties

Compound Name(10'R,13'S,17'S)-17'-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
PubChem CID135623754
Molecular FormulaC29H37Cl2NO4
Molecular Weight534.52 g/mol
Exact Mass533.21
IUPAC Name(10'R,13'S,17'S)-17'-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
SMILESC[C@]12CCC3(CC1=CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)C/N=C/c1cc(Cl)cc(Cl)c1O)OCCO3
InChIInChI=1S/C29H37Cl2NO4/c1-26-9-10-29(35-11-12-36-29)15-19(26)3-4-21-22(26)5-7-27(2)23(21)6-8-28(27,34)17-32-16-18-13-20(30)14-24(31)25(18)33/h3,13-14,16,21-23,33-34H,4-12,15,17H2,1-2H3/b32-16+/t21?,22?,23?,26-,27-,28+/m0/s1
InChIKeyIMNYBTVHQUPUHM-FCLYPYDKSA-N
XLogP6.55
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (10'R,13'S,17'S)-17'-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol with MolForge

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Related Compounds

(8'R,9'S,10'R,13'S,14'S,17'S)-17'-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 136772020
(5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 162921738
(8'R,9'R,10'R,13'S,14'R,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 139024434
10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 14445373
CID 40544151
CID 40544151
CID 11872269
CID 11872269
17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 3782755
[(17'S)-17'-acetyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
CID 117066290
1-(10',13'-dimethyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone
CID 4518413
(8'S,9'S,10'R,13'R,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11890892
(10'S,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 23828116
2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]prop-2-en-1-ol
CID 165343755

Frequently Asked Questions

What is the IUPAC name of (10'R,13'S,17'S)-17'-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The IUPAC name of (10'R,13'S,17'S)-17'-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol (CID 135623754) is (10'R,13'S,17'S)-17'-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol.
What is the SMILES notation for (10'R,13'S,17'S)-17'-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The canonical SMILES for (10'R,13'S,17'S)-17'-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol is C[C@]12CCC3(CC1=CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)C/N=C/c1cc(Cl)cc(Cl)c1O)OCCO3.
What is the InChIKey of (10'R,13'S,17'S)-17'-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The InChIKey is IMNYBTVHQUPUHM-FCLYPYDKSA-N. The full InChI is InChI=1S/C29H37Cl2NO4/c1-26-9-10-29(35-11-12-36-29)15-19(26)3-4-21-22(26)5-7-27(2)23(21)6-8-28(27,34)17-32-16-18-13-20(30)14-24(31)25(18)33/h3,13-14,16,21-23,33-34H,4-12,15,17H2,1-2H3/b32-16+/t21?,22?,23?,26-,27-,28+/m0/s1.
What are the key properties of (10'R,13'S,17'S)-17'-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
(10'R,13'S,17'S)-17'-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol has a molecular weight of 534.52 g/mol, XLogP of 6.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10'R,13'S,17'S)-17'-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol is sourced from PubChem (CID 135623754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).