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

C32H51BrO4S — CID 90810244

IUPAC5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-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)CCC(C(=O)O)=C1C2CC(O)C3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@]3(C)[C@@]2(C)C[C@@H]1SC(C)C
InChIInChI=1S/C32H51BrO4S/c1-17(2)23(33)10-9-20(29(36)37)27-22-15-25(35)28-30(6)13-12-24(34)19(5)21(30)11-14-31(28,7)32(22,8)16-26(27)38-18(3)4/h18-19,21-22,24-26,28,34-35H,9-16H2,1-8H3,(H,36,37)/t19-,21?,22?,24+,25?,26-,28?,30-,31-,32-/m0/s1
InChIKeyVDFGHPKINXYJKF-KHZJKMJRSA-N
MW611.73 g/mol
LogP7.97
Rot. Bonds6

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

5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-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 90810244) has the molecular formula C32H51BrO4S and a molecular weight of 611.73 g/mol. Its IUPAC name is 5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-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 Name5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-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 CID90810244
Molecular FormulaC32H51BrO4S
Molecular Weight611.73 g/mol
Exact Mass610.27
IUPAC Name5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-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)CCC(C(=O)O)=C1C2CC(O)C3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@]3(C)[C@@]2(C)C[C@@H]1SC(C)C
InChIInChI=1S/C32H51BrO4S/c1-17(2)23(33)10-9-20(29(36)37)27-22-15-25(35)28-30(6)13-12-24(34)19(5)21(30)11-14-31(28,7)32(22,8)16-26(27)38-18(3)4/h18-19,21-22,24-26,28,34-35H,9-16H2,1-8H3,(H,36,37)/t19-,21?,22?,24+,25?,26-,28?,30-,31-,32-/m0/s1
InChIKeyVDFGHPKINXYJKF-KHZJKMJRSA-N
XLogP7.97
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.73
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-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 5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-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 5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-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 90810244) is 5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-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 5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-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 5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-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)CCC(C(=O)O)=C1C2CC(O)C3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@]3(C)[C@@]2(C)C[C@@H]1SC(C)C.
What is the InChIKey of 5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-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 VDFGHPKINXYJKF-KHZJKMJRSA-N. The full InChI is InChI=1S/C32H51BrO4S/c1-17(2)23(33)10-9-20(29(36)37)27-22-15-25(35)28-30(6)13-12-24(34)19(5)21(30)11-14-31(28,7)32(22,8)16-26(27)38-18(3)4/h18-19,21-22,24-26,28,34-35H,9-16H2,1-8H3,(H,36,37)/t19-,21?,22?,24+,25?,26-,28?,30-,31-,32-/m0/s1.
What are the key properties of 5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?
5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-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 611.73 g/mol, XLogP of 7.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-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 90810244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).