(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

C29H38BrNO4 — CID 136772020

IUPAC(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
SMILESC[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C/N=C/c1cc(Br)ccc1O)OCCO3
InChIInChI=1S/C29H38BrNO4/c1-26-11-12-29(34-13-14-35-29)16-20(26)3-5-22-23(26)7-9-27(2)24(22)8-10-28(27,33)18-31-17-19-15-21(30)4-6-25(19)32/h3-4,6,15,17,22-24,32-33H,5,7-14,16,18H2,1-2H3/b31-17+/t22-,23+,24+,26+,27+,28-/m1/s1
InChIKeyIAIZGBXRIOZYIU-HMBQLNELSA-N
MW544.53 g/mol
LogP6.01
Rot. Bonds3

About (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

(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 (PubChem CID 136772020) has the molecular formula C29H38BrNO4 and a molecular weight of 544.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136772020
Molecular FormulaC29H38BrNO4
Molecular Weight544.53 g/mol
Exact Mass543.20
IUPAC Name(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
SMILESC[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C/N=C/c1cc(Br)ccc1O)OCCO3
InChIInChI=1S/C29H38BrNO4/c1-26-11-12-29(34-13-14-35-29)16-20(26)3-5-22-23(26)7-9-27(2)24(22)8-10-28(27,33)18-31-17-19-15-21(30)4-6-25(19)32/h3-4,6,15,17,22-24,32-33H,5,7-14,16,18H2,1-2H3/b31-17+/t22-,23+,24+,26+,27+,28-/m1/s1
InChIKeyIAIZGBXRIOZYIU-HMBQLNELSA-N
XLogP6.01
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 56.01
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 (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 with MolForge

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Related Compounds

(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
(5R,8R,9S,10S,13S,14S,17R)-17-[[(5-bromo-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 136772016
(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
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
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
1-[(8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 131882874
[(8'R,9'S,10'R,13'S,14'S,17'R)-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'-yl] 4-ethylbenzoate
CID 59386596
CID 22799609
CID 22799609
(8'S,9'R,10'R,13'R,14'R,17'S)-17'-[[4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium-1-yl]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 124903174
1-[(8R,9S,10R,13S,14R,17R)-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]ethanone
CID 124898831

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C/N=C/c1cc(Br)ccc1O)OCCO3.
What is the InChIKey of (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?
The InChIKey is IAIZGBXRIOZYIU-HMBQLNELSA-N. The full InChI is InChI=1S/C29H38BrNO4/c1-26-11-12-29(34-13-14-35-29)16-20(26)3-5-22-23(26)7-9-27(2)24(22)8-10-28(27,33)18-31-17-19-15-21(30)4-6-25(19)32/h3-4,6,15,17,22-24,32-33H,5,7-14,16,18H2,1-2H3/b31-17+/t22-,23+,24+,26+,27+,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 544.53 g/mol, XLogP of 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136772020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).