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

C31H47BrO4S — CID 24849661

IUPAC(2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethanethioyl-3,11-dihydroxy-4,8,10,14-tetramethyl-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(=S)[C@H]1C[C@@]2(C)[C@@H](CC(O)C3[C@]2(C)CC[C@H]2[C@H](C)[C@H](O)CC[C@]32C)/C1=C(\CCC(Br)=C(C)C)C(=O)O
InChIInChI=1S/C31H47BrO4S/c1-16(2)23(32)9-8-19(28(35)36)26-20(18(4)37)15-31(7)22(26)14-25(34)27-29(5)12-11-24(33)17(3)21(29)10-13-30(27,31)6/h17,20-22,24-25,27,33-34H,8-15H2,1-7H3,(H,35,36)/b26-19+/t17-,20+,21-,22-,24+,25?,27?,29-,30-,31-/m0/s1
InChIKeyQCWDDCCOSUGWOI-FDCROCQHSA-N
MW595.68 g/mol
LogP7.46
Rot. Bonds5

About (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethanethioyl-3,11-dihydroxy-4,8,10,14-tetramethyl-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,5S,8S,10S,11R,13R,14S,16S)-16-ethanethioyl-3,11-dihydroxy-4,8,10,14-tetramethyl-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 24849661) has the molecular formula C31H47BrO4S and a molecular weight of 595.68 g/mol. Its IUPAC name is (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethanethioyl-3,11-dihydroxy-4,8,10,14-tetramethyl-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,5S,8S,10S,11R,13R,14S,16S)-16-ethanethioyl-3,11-dihydroxy-4,8,10,14-tetramethyl-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 CID24849661
Molecular FormulaC31H47BrO4S
Molecular Weight595.68 g/mol
Exact Mass594.24
IUPAC Name(2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethanethioyl-3,11-dihydroxy-4,8,10,14-tetramethyl-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(=S)[C@H]1C[C@@]2(C)[C@@H](CC(O)C3[C@]2(C)CC[C@H]2[C@H](C)[C@H](O)CC[C@]32C)/C1=C(\CCC(Br)=C(C)C)C(=O)O
InChIInChI=1S/C31H47BrO4S/c1-16(2)23(32)9-8-19(28(35)36)26-20(18(4)37)15-31(7)22(26)14-25(34)27-29(5)12-11-24(33)17(3)21(29)10-13-30(27,31)6/h17,20-22,24-25,27,33-34H,8-15H2,1-7H3,(H,35,36)/b26-19+/t17-,20+,21-,22-,24+,25?,27?,29-,30-,31-/m0/s1
InChIKeyQCWDDCCOSUGWOI-FDCROCQHSA-N
XLogP7.46
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethanethioyl-3,11-dihydroxy-4,8,10,14-tetramethyl-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,5S,8S,10S,11R,13R,14S,16S)-16-ethanethioyl-3,11-dihydroxy-4,8,10,14-tetramethyl-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 24849661) is (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethanethioyl-3,11-dihydroxy-4,8,10,14-tetramethyl-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,5S,8S,10S,11R,13R,14S,16S)-16-ethanethioyl-3,11-dihydroxy-4,8,10,14-tetramethyl-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,5S,8S,10S,11R,13R,14S,16S)-16-ethanethioyl-3,11-dihydroxy-4,8,10,14-tetramethyl-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(=S)[C@H]1C[C@@]2(C)[C@@H](CC(O)C3[C@]2(C)CC[C@H]2[C@H](C)[C@H](O)CC[C@]32C)/C1=C(\CCC(Br)=C(C)C)C(=O)O.
What is the InChIKey of (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethanethioyl-3,11-dihydroxy-4,8,10,14-tetramethyl-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 QCWDDCCOSUGWOI-FDCROCQHSA-N. The full InChI is InChI=1S/C31H47BrO4S/c1-16(2)23(32)9-8-19(28(35)36)26-20(18(4)37)15-31(7)22(26)14-25(34)27-29(5)12-11-24(33)17(3)21(29)10-13-30(27,31)6/h17,20-22,24-25,27,33-34H,8-15H2,1-7H3,(H,35,36)/b26-19+/t17-,20+,21-,22-,24+,25?,27?,29-,30-,31-/m0/s1.
What are the key properties of (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethanethioyl-3,11-dihydroxy-4,8,10,14-tetramethyl-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,5S,8S,10S,11R,13R,14S,16S)-16-ethanethioyl-3,11-dihydroxy-4,8,10,14-tetramethyl-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 595.68 g/mol, XLogP of 7.46, 5 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,5S,8S,10S,11R,13R,14S,16S)-16-ethanethioyl-3,11-dihydroxy-4,8,10,14-tetramethyl-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 24849661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).