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

C32H49BrO4S — CID 11433469

IUPAC(2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-prop-2-enylsulfanyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
SMILESC=CCS[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
InChIInChI=1S/C32H49BrO4S/c1-8-15-38-26-17-32(7)22(27(26)20(29(36)37)9-10-23(33)18(2)3)16-25(35)28-30(5)13-12-24(34)19(4)21(30)11-14-31(28,32)6/h8,19,21-22,24-26,28,34-35H,1,9-17H2,2-7H3,(H,36,37)/b27-20-/t19-,21?,22?,24+,25+,26-,28-,30-,31-,32-/m0/s1
InChIKeyKHAVOQIJDCCUOR-ZPMNLWNWSA-N
MW609.71 g/mol
LogP7.74
Rot. Bonds7

About (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-prop-2-enylsulfanyl-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-prop-2-enylsulfanyl-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 11433469) has the molecular formula C32H49BrO4S and a molecular weight of 609.71 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-prop-2-enylsulfanyl-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-prop-2-enylsulfanyl-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 CID11433469
Molecular FormulaC32H49BrO4S
Molecular Weight609.71 g/mol
Exact Mass608.25
IUPAC Name(2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-prop-2-enylsulfanyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
SMILESC=CCS[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
InChIInChI=1S/C32H49BrO4S/c1-8-15-38-26-17-32(7)22(27(26)20(29(36)37)9-10-23(33)18(2)3)16-25(35)28-30(5)13-12-24(34)19(4)21(30)11-14-31(28,32)6/h8,19,21-22,24-26,28,34-35H,1,9-17H2,2-7H3,(H,36,37)/b27-20-/t19-,21?,22?,24+,25+,26-,28-,30-,31-,32-/m0/s1
InChIKeyKHAVOQIJDCCUOR-ZPMNLWNWSA-N
XLogP7.74
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.71
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-prop-2-enylsulfanyl-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-prop-2-enylsulfanyl-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 11433469) is (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-prop-2-enylsulfanyl-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-prop-2-enylsulfanyl-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-prop-2-enylsulfanyl-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 C=CCS[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-prop-2-enylsulfanyl-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 KHAVOQIJDCCUOR-ZPMNLWNWSA-N. The full InChI is InChI=1S/C32H49BrO4S/c1-8-15-38-26-17-32(7)22(27(26)20(29(36)37)9-10-23(33)18(2)3)16-25(35)28-30(5)13-12-24(34)19(4)21(30)11-14-31(28,32)6/h8,19,21-22,24-26,28,34-35H,1,9-17H2,2-7H3,(H,36,37)/b27-20-/t19-,21?,22?,24+,25+,26-,28-,30-,31-,32-/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-prop-2-enylsulfanyl-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-prop-2-enylsulfanyl-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 609.71 g/mol, XLogP of 7.74, 7 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-prop-2-enylsulfanyl-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 11433469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).