(2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2-methylbutylsulfinyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

C34H55BrO5S — CID 11399597

About (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2-methylbutylsulfinyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

(2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2-methylbutylsulfinyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid (PubChem CID 11399597) has the molecular formula C34H55BrO5S and a molecular weight of 655.78 g/mol. Its IUPAC name is (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2-methylbutylsulfinyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid.

Molecular Properties

• Compound Name: (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2-methylbutylsulfinyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
• PubChem CID: 11399597
• Molecular Formula: C34H55BrO5S
• Molecular Weight: 655.78 g/mol
• Exact Mass: 654.30
• IUPAC Name: (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2-methylbutylsulfinyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
• SMILES: CCC(C)CS(=O)[C@H]1C[C@@]2(C)C(C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)/C1=C(\CCC(Br)=C(C)C)C(=O)O
• InChI: InChI=1S/C34H55BrO5S/c1-9-20(4)18-41(40)28-17-34(8)24(29(28)22(31(38)39)10-11-25(35)19(2)3)16-27(37)30-32(6)14-13-26(36)21(5)23(32)12-15-33(30,34)7/h20-21,23-24,26-28,30,36-37H,9-18H2,1-8H3,(H,38,39)/b29-22-/t20?,21-,23?,24?,26+,27+,28-,30-,32-,33-,34-,41?/m0/s1
• InChIKey: MZYPTSGTTUMKKL-BDHMVGTHSA-N
• XLogP: 7.62
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.78
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2-methylbutylsulfinyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?

The IUPAC name of (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2-methylbutylsulfinyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid (CID 11399597) is (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2-methylbutylsulfinyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid.

What is the SMILES notation for (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2-methylbutylsulfinyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?

The canonical SMILES for (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2-methylbutylsulfinyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid is CCC(C)CS(=O)[C@H]1C[C@@]2(C)C(C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)/C1=C(\CCC(Br)=C(C)C)C(=O)O.

What is the InChIKey of (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2-methylbutylsulfinyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?

The InChIKey is MZYPTSGTTUMKKL-BDHMVGTHSA-N. The full InChI is InChI=1S/C34H55BrO5S/c1-9-20(4)18-41(40)28-17-34(8)24(29(28)22(31(38)39)10-11-25(35)19(2)3)16-27(37)30-32(6)14-13-26(36)21(5)23(32)12-15-33(30,34)7/h20-21,23-24,26-28,30,36-37H,9-18H2,1-8H3,(H,38,39)/b29-22-/t20?,21-,23?,24?,26+,27+,28-,30-,32-,33-,34-,41?/m0/s1.

What are the key properties of (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2-methylbutylsulfinyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?

(2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2-methylbutylsulfinyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid has a molecular weight of 655.78 g/mol, XLogP of 7.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2-methylbutylsulfinyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid is sourced from PubChem (CID 11399597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).