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

C34H55BrO4S — CID 11445092

IUPAC(2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(3-methylbutylsulfanyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
SMILESCC(C)=C(Br)CC/C(C(=O)O)=C1\C2C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@]3(C)[C@@]2(C)C[C@@H]1SCCC(C)C
InChIInChI=1S/C34H55BrO4S/c1-19(2)13-16-40-28-18-34(8)24(29(28)22(31(38)39)9-10-25(35)20(3)4)17-27(37)30-32(6)14-12-26(36)21(5)23(32)11-15-33(30,34)7/h19,21,23-24,26-28,30,36-37H,9-18H2,1-8H3,(H,38,39)/b29-22-/t21-,23?,24?,26+,27+,28-,30-,32-,33-,34-/m0/s1
InChIKeyZHGYGJGLPNEABM-BYDGCWDWSA-N
MW639.78 g/mol
LogP8.60
Rot. Bonds8

About (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(3-methylbutylsulfanyl)-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-(3-methylbutylsulfanyl)-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 11445092) has the molecular formula C34H55BrO4S and a molecular weight of 639.78 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-(3-methylbutylsulfanyl)-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-(3-methylbutylsulfanyl)-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 CID11445092
Molecular FormulaC34H55BrO4S
Molecular Weight639.78 g/mol
Exact Mass638.30
IUPAC Name(2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(3-methylbutylsulfanyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
SMILESCC(C)=C(Br)CC/C(C(=O)O)=C1\C2C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@]3(C)[C@@]2(C)C[C@@H]1SCCC(C)C
InChIInChI=1S/C34H55BrO4S/c1-19(2)13-16-40-28-18-34(8)24(29(28)22(31(38)39)9-10-25(35)20(3)4)17-27(37)30-32(6)14-12-26(36)21(5)23(32)11-15-33(30,34)7/h19,21,23-24,26-28,30,36-37H,9-18H2,1-8H3,(H,38,39)/b29-22-/t21-,23?,24?,26+,27+,28-,30-,32-,33-,34-/m0/s1
InChIKeyZHGYGJGLPNEABM-BYDGCWDWSA-N
XLogP8.60
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.78
LogP ≤ 58.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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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-(3-methylbutylsulfanyl)-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-(3-methylbutylsulfanyl)-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 11445092) is (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(3-methylbutylsulfanyl)-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-(3-methylbutylsulfanyl)-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-(3-methylbutylsulfanyl)-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 CC(C)=C(Br)CC/C(C(=O)O)=C1\C2C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@]3(C)[C@@]2(C)C[C@@H]1SCCC(C)C.
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-(3-methylbutylsulfanyl)-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 ZHGYGJGLPNEABM-BYDGCWDWSA-N. The full InChI is InChI=1S/C34H55BrO4S/c1-19(2)13-16-40-28-18-34(8)24(29(28)22(31(38)39)9-10-25(35)20(3)4)17-27(37)30-32(6)14-12-26(36)21(5)23(32)11-15-33(30,34)7/h19,21,23-24,26-28,30,36-37H,9-18H2,1-8H3,(H,38,39)/b29-22-/t21-,23?,24?,26+,27+,28-,30-,32-,33-,34-/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-(3-methylbutylsulfanyl)-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-(3-methylbutylsulfanyl)-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 639.78 g/mol, XLogP of 8.60, 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-(3-methylbutylsulfanyl)-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 11445092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).