(2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-16-(2-hydroxyethylsulfanyl)-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

C31H49BrO5S — CID 11365531

IUPAC(2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-16-(2-hydroxyethylsulfanyl)-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(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]1SCCO
InChIInChI=1S/C31H49BrO5S/c1-17(2)22(32)8-7-19(28(36)37)26-21-15-24(35)27-29(4)11-10-23(34)18(3)20(29)9-12-30(27,5)31(21,6)16-25(26)38-14-13-33/h18,20-21,23-25,27,33-35H,7-16H2,1-6H3,(H,36,37)/b26-19-/t18-,20?,21?,23+,24+,25-,27-,29-,30-,31-/m0/s1
InChIKeyUSUCONABUVNEDX-OFSSHCJGSA-N
MW613.70 g/mol
LogP6.55
Rot. Bonds7

About (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-16-(2-hydroxyethylsulfanyl)-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,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-16-(2-hydroxyethylsulfanyl)-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 11365531) has the molecular formula C31H49BrO5S and a molecular weight of 613.70 g/mol. Its IUPAC name is (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-16-(2-hydroxyethylsulfanyl)-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,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-16-(2-hydroxyethylsulfanyl)-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 CID11365531
Molecular FormulaC31H49BrO5S
Molecular Weight613.70 g/mol
Exact Mass612.25
IUPAC Name(2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-16-(2-hydroxyethylsulfanyl)-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(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]1SCCO
InChIInChI=1S/C31H49BrO5S/c1-17(2)22(32)8-7-19(28(36)37)26-21-15-24(35)27-29(4)11-10-23(34)18(3)20(29)9-12-30(27,5)31(21,6)16-25(26)38-14-13-33/h18,20-21,23-25,27,33-35H,7-16H2,1-6H3,(H,36,37)/b26-19-/t18-,20?,21?,23+,24+,25-,27-,29-,30-,31-/m0/s1
InChIKeyUSUCONABUVNEDX-OFSSHCJGSA-N
XLogP6.55
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.70
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-16-(2-hydroxyethylsulfanyl)-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 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-16-(2-hydroxyethylsulfanyl)-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,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-16-(2-hydroxyethylsulfanyl)-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 11365531) is (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-16-(2-hydroxyethylsulfanyl)-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,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-16-(2-hydroxyethylsulfanyl)-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,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-16-(2-hydroxyethylsulfanyl)-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(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]1SCCO.
What is the InChIKey of (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-16-(2-hydroxyethylsulfanyl)-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 USUCONABUVNEDX-OFSSHCJGSA-N. The full InChI is InChI=1S/C31H49BrO5S/c1-17(2)22(32)8-7-19(28(36)37)26-21-15-24(35)27-29(4)11-10-23(34)18(3)20(29)9-12-30(27,5)31(21,6)16-25(26)38-14-13-33/h18,20-21,23-25,27,33-35H,7-16H2,1-6H3,(H,36,37)/b26-19-/t18-,20?,21?,23+,24+,25-,27-,29-,30-,31-/m0/s1.
What are the key properties of (2Z)-5-bromo-2-[(3R,4S,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-16-(2-hydroxyethylsulfanyl)-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,8S,9S,10S,11R,14S,16S)-3,11-dihydroxy-16-(2-hydroxyethylsulfanyl)-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 613.70 g/mol, XLogP of 6.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 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-16-(2-hydroxyethylsulfanyl)-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 11365531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).