3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one

C27H43BrO — CID 4535173

IUPAC3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(Br)C(=O)CC4(C)C3CCC12C
InChIInChI=1S/C27H43BrO/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24(28)25(29)16-27(19,5)23(20)13-14-26(21,22)4/h9,17-18,20-24H,6-8,10-16H2,1-5H3
InChIKeyVIIVIWOTOXHLTG-UHFFFAOYSA-N
MW463.54 g/mol
LogP7.97
Rot. Bonds5

About 3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one

3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one (PubChem CID 4535173) has the molecular formula C27H43BrO and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one.

Molecular Properties

Compound Name3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one
PubChem CID4535173
Molecular FormulaC27H43BrO
Molecular Weight463.54 g/mol
Exact Mass462.25
IUPAC Name3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(Br)C(=O)CC4(C)C3CCC12C
InChIInChI=1S/C27H43BrO/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24(28)25(29)16-27(19,5)23(20)13-14-26(21,22)4/h9,17-18,20-24H,6-8,10-16H2,1-5H3
InChIKeyVIIVIWOTOXHLTG-UHFFFAOYSA-N
XLogP7.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one with MolForge

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Related Compounds

(3S,8R,9R,10R,13S,14R,17S)-3-bromo-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 124936233
(3R,10R,13R,17R)-3-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 135060727
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 155790537
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142411423
(3R,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59204135
(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 124784593
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163709884
(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 177028670
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 174294068
(8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 167511337
(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7059635
(8S,10R,13R,17R)-3-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163850363

Frequently Asked Questions

What is the IUPAC name of 3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one?
The IUPAC name of 3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one (CID 4535173) is 3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one.
What is the SMILES notation for 3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one?
The canonical SMILES for 3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one is CC(C)CCCC(C)C1CCC2C3CC=C4CC(Br)C(=O)CC4(C)C3CCC12C.
What is the InChIKey of 3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one?
The InChIKey is VIIVIWOTOXHLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43BrO/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24(28)25(29)16-27(19,5)23(20)13-14-26(21,22)4/h9,17-18,20-24H,6-8,10-16H2,1-5H3.
What are the key properties of 3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one?
3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one has a molecular weight of 463.54 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one is sourced from PubChem (CID 4535173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).