(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17R)-3,6,6,13-tetramethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C72H119BrO4 — CID 159770430

About (3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17R)-3,6,6,13-tetramethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17R)-3,6,6,13-tetramethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 159770430) has the molecular formula C72H119BrO4 and a molecular weight of 1128.64 g/mol. Its IUPAC name is (3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17R)-3,6,6,13-tetramethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17R)-3,6,6,13-tetramethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 159770430
• Molecular Formula: C72H119BrO4
• Molecular Weight: 1128.64 g/mol
• Exact Mass: 1126.83
• IUPAC Name: (3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17R)-3,6,6,13-tetramethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C=C(C)[C@H]1CC[C@H]2[C@@H]3CC(C)(C)[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C=C(CBr)[C@H]1CC[C@H]2[C@@H]3CC(C)(C)[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C=C(CO)[C@H]1CC[C@H]2[C@@H]3CC(C)(C)[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
• InChI: InChI=1S/C24H39BrO.C24H40O2.C24H40O/c2*1-15(14-25)19-6-7-20-18-12-22(2,3)21-13-23(4,26)10-8-17(21)16(18)9-11-24(19,20)5;1-15(2)19-7-8-20-18-13-22(3,4)21-14-23(5,25)11-9-17(21)16(18)10-12-24(19,20)6/h16-21,26H,1,6-14H2,2-5H3;16-21,25-26H,1,6-14H2,2-5H3;16-21,25H,1,7-14H2,2-6H3/t3*16-,17-,18-,19-,20+,21+,23-,24-/m111/s1
• InChIKey: NGARYDGJEOZRLP-XPTXWDCPSA-N
• XLogP: 18.00
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1128.64
LogP ≤ 5	18.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 (3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17R)-3,6,6,13-tetramethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17R)-3,6,6,13-tetramethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 159770430) is (3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17R)-3,6,6,13-tetramethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17R)-3,6,6,13-tetramethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17R)-3,6,6,13-tetramethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is C=C(C)[C@H]1CC[C@H]2[C@@H]3CC(C)(C)[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C=C(CBr)[C@H]1CC[C@H]2[C@@H]3CC(C)(C)[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C=C(CO)[C@H]1CC[C@H]2[C@@H]3CC(C)(C)[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.

What is the InChIKey of (3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17R)-3,6,6,13-tetramethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is NGARYDGJEOZRLP-XPTXWDCPSA-N. The full InChI is InChI=1S/C24H39BrO.C24H40O2.C24H40O/c2*1-15(14-25)19-6-7-20-18-12-22(2,3)21-13-23(4,26)10-8-17(21)16(18)9-11-24(19,20)5;1-15(2)19-7-8-20-18-13-22(3,4)21-14-23(5,25)11-9-17(21)16(18)10-12-24(19,20)6/h16-21,26H,1,6-14H2,2-5H3;16-21,25-26H,1,6-14H2,2-5H3;16-21,25H,1,7-14H2,2-6H3/t3*16-,17-,18-,19-,20+,21+,23-,24-/m111/s1.

What are the key properties of (3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17R)-3,6,6,13-tetramethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17R)-3,6,6,13-tetramethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 1128.64 g/mol, XLogP of 18.00, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17S)-17-(3-hydroxyprop-1-en-2-yl)-3,6,6,13-tetramethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10R,13S,14S,17R)-3,6,6,13-tetramethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 159770430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).