(3S,7S,8S,9S,10R,13S,14S,17R)-7-bromo-3,10,13-trimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C23H35Br — CID 59761000

About (3S,7S,8S,9S,10R,13S,14S,17R)-7-bromo-3,10,13-trimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(3S,7S,8S,9S,10R,13S,14S,17R)-7-bromo-3,10,13-trimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 59761000) has the molecular formula C23H35Br and a molecular weight of 391.44 g/mol. Its IUPAC name is (3S,7S,8S,9S,10R,13S,14S,17R)-7-bromo-3,10,13-trimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3S,7S,8S,9S,10R,13S,14S,17R)-7-bromo-3,10,13-trimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 59761000
• Molecular Formula: C23H35Br
• Molecular Weight: 391.44 g/mol
• Exact Mass: 390.19
• IUPAC Name: (3S,7S,8S,9S,10R,13S,14S,17R)-7-bromo-3,10,13-trimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: C=C(C)[C@H]1CC[C@H]2[C@@H]3[C@H](Br)C=C4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H35Br/c1-14(2)17-6-7-18-21-19(9-11-23(17,18)5)22(4)10-8-15(3)12-16(22)13-20(21)24/h13,15,17-21H,1,6-12H2,2-5H3/t15-,17+,18-,19-,20+,21-,22-,23+/m0/s1
• InChIKey: NVDJIGNXGDNJKZ-PYWJFZRLSA-N
• XLogP: 7.15
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.44
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,9S,10R,13S,14S,17R)-7-bromo-3,10,13-trimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (3S,7S,8S,9S,10R,13S,14S,17R)-7-bromo-3,10,13-trimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 59761000) is (3S,7S,8S,9S,10R,13S,14S,17R)-7-bromo-3,10,13-trimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (3S,7S,8S,9S,10R,13S,14S,17R)-7-bromo-3,10,13-trimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (3S,7S,8S,9S,10R,13S,14S,17R)-7-bromo-3,10,13-trimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is C=C(C)[C@H]1CC[C@H]2[C@@H]3[C@H](Br)C=C4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,7S,8S,9S,10R,13S,14S,17R)-7-bromo-3,10,13-trimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is NVDJIGNXGDNJKZ-PYWJFZRLSA-N. The full InChI is InChI=1S/C23H35Br/c1-14(2)17-6-7-18-21-19(9-11-23(17,18)5)22(4)10-8-15(3)12-16(22)13-20(21)24/h13,15,17-21H,1,6-12H2,2-5H3/t15-,17+,18-,19-,20+,21-,22-,23+/m0/s1.

What are the key properties of (3S,7S,8S,9S,10R,13S,14S,17R)-7-bromo-3,10,13-trimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

(3S,7S,8S,9S,10R,13S,14S,17R)-7-bromo-3,10,13-trimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 391.44 g/mol, XLogP of 7.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,8S,9S,10R,13S,14S,17R)-7-bromo-3,10,13-trimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 59761000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).