(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

C27H38BrNO2 — CID 136772016

IUPAC(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
SMILESC[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C27H38BrNO2/c1-25-12-4-3-5-19(25)6-8-21-22(25)10-13-26(2)23(21)11-14-27(26,31)17-29-16-18-15-20(28)7-9-24(18)30/h7,9,15-16,19,21-23,30-31H,3-6,8,10-14,17H2,1-2H3/b29-16+/t19-,21-,22+,23+,25+,26+,27+/m1/s1
InChIKeyNLXAIRBLZJOAOY-IGTNWEPJSA-N
MW488.51 g/mol
LogP6.74
Rot. Bonds3

About (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

(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 (PubChem CID 136772016) has the molecular formula C27H38BrNO2 and a molecular weight of 488.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136772016
Molecular FormulaC27H38BrNO2
Molecular Weight488.51 g/mol
Exact Mass487.21
IUPAC Name(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
SMILESC[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C27H38BrNO2/c1-25-12-4-3-5-19(25)6-8-21-22(25)10-13-26(2)23(21)11-14-27(26,31)17-29-16-18-15-20(28)7-9-24(18)30/h7,9,15-16,19,21-23,30-31H,3-6,8,10-14,17H2,1-2H3/b29-16+/t19-,21-,22+,23+,25+,26+,27+/m1/s1
InChIKeyNLXAIRBLZJOAOY-IGTNWEPJSA-N
XLogP6.74
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(10S,13S,17R)-17-[[(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 135549399
(5S,8R,9S,10S,13S,14R,17R)-17-[[(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 135677488
(10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)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 135840519
(5S,8R,9S,10S,13S,14S,17S)-17-[[(5-bromo-2-hydroxy-3-methoxyphenyl)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 136772010
(5R,8R,9S,10S,13S,14S,17R)-17-[[(2-hydroxy-3-methoxyphenyl)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 136772003
(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,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529
17-(ethylselanylmethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 3839664
(5R,8R,9R,10S,13S,14R,17S)-17-(aziridin-1-ylmethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124897924
2-[[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]iminomethyl]phenol
CID 162906862
(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692
(10S,13S)-10,13-dimethyl-17-[(propan-2-ylamino)methyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol;hydrochloride
CID 52993184

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C/N=C/c1cc(Br)ccc1O.
What is the InChIKey of (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?
The InChIKey is NLXAIRBLZJOAOY-IGTNWEPJSA-N. The full InChI is InChI=1S/C27H38BrNO2/c1-25-12-4-3-5-19(25)6-8-21-22(25)10-13-26(2)23(21)11-14-27(26,31)17-29-16-18-15-20(28)7-9-24(18)30/h7,9,15-16,19,21-23,30-31H,3-6,8,10-14,17H2,1-2H3/b29-16+/t19-,21-,22+,23+,25+,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.51 g/mol, XLogP of 6.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136772016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).