(8R,9S,13S,14S,17R)-17-[(3-bromo-2-pyridinyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C24H28BrNO — CID 58554601

IUPAC(8R,9S,13S,14S,17R)-17-[(3-bromo-2-pyridinyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ncccc1Br
InChIInChI=1S/C24H28BrNO/c1-23-12-10-18-17-6-3-2-5-16(17)8-9-19(18)20(23)11-13-24(23,27)15-22-21(25)7-4-14-26-22/h2-7,14,18-20,27H,8-13,15H2,1H3/t18-,19-,20+,23+,24-/m1/s1
InChIKeyHRPXKRXMQOKNNO-PJPYIVHJSA-N
MW426.40 g/mol
LogP5.67
Rot. Bonds2

About (8R,9S,13S,14S,17R)-17-[(3-bromo-2-pyridinyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,17R)-17-[(3-bromo-2-pyridinyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 58554601) has the molecular formula C24H28BrNO and a molecular weight of 426.40 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-17-[(3-bromo-2-pyridinyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17R)-17-[(3-bromo-2-pyridinyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
PubChem CID58554601
Molecular FormulaC24H28BrNO
Molecular Weight426.40 g/mol
Exact Mass425.14
IUPAC Name(8R,9S,13S,14S,17R)-17-[(3-bromo-2-pyridinyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ncccc1Br
InChIInChI=1S/C24H28BrNO/c1-23-12-10-18-17-6-3-2-5-16(17)8-9-19(18)20(23)11-13-24(23,27)15-22-21(25)7-4-14-26-22/h2-7,14,18-20,27H,8-13,15H2,1H3/t18-,19-,20+,23+,24-/m1/s1
InChIKeyHRPXKRXMQOKNNO-PJPYIVHJSA-N
XLogP5.67
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.40
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14S,17R)-17-[(3-bromo-2-pyridinyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17R)-17-[(3-bromo-2-pyridinyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,13S,14S,17R)-17-[(3-bromo-2-pyridinyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 58554601) is (8R,9S,13S,14S,17R)-17-[(3-bromo-2-pyridinyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,13S,14S,17R)-17-[(3-bromo-2-pyridinyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,13S,14S,17R)-17-[(3-bromo-2-pyridinyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ncccc1Br.
What is the InChIKey of (8R,9S,13S,14S,17R)-17-[(3-bromo-2-pyridinyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is HRPXKRXMQOKNNO-PJPYIVHJSA-N. The full InChI is InChI=1S/C24H28BrNO/c1-23-12-10-18-17-6-3-2-5-16(17)8-9-19(18)20(23)11-13-24(23,27)15-22-21(25)7-4-14-26-22/h2-7,14,18-20,27H,8-13,15H2,1H3/t18-,19-,20+,23+,24-/m1/s1.
What are the key properties of (8R,9S,13S,14S,17R)-17-[(3-bromo-2-pyridinyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,14S,17R)-17-[(3-bromo-2-pyridinyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 426.40 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17R)-17-[(3-bromo-2-pyridinyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 58554601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).