(2Z)-5-bromo-2-[(11R)-11-hydroxy-10,14-dimethyl-16-propan-2-ylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,13,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;ethane;2-methylpropane

C36H63BrO3S — CID 142988170

IUPAC(2Z)-5-bromo-2-[(11R)-11-hydroxy-10,14-dimethyl-16-propan-2-ylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,13,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;ethane;2-methylpropane
SMILESCC.CC(C)=C(Br)CC/C(C(=O)O)=C1/C(SC(C)C)CC2(C)C1CC(O)C1C2CCC2CCCCC21C.CC(C)C
InChIInChI=1S/C30H47BrO3S.C4H10.C2H6/c1-17(2)23(31)13-11-20(28(33)34)26-22-15-24(32)27-21(30(22,6)16-25(26)35-18(3)4)12-10-19-9-7-8-14-29(19,27)5;1-4(2)3;1-2/h18-19,21-22,24-25,27,32H,7-16H2,1-6H3,(H,33,34);4H,1-3H3;1-2H3/b26-20-;;
InChIKeyMPIKBDCWMCYEOR-MOEVNGRJSA-N
MW655.87 g/mol
LogP11.05
Rot. Bonds6

About (2Z)-5-bromo-2-[(11R)-11-hydroxy-10,14-dimethyl-16-propan-2-ylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,13,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;ethane;2-methylpropane

(2Z)-5-bromo-2-[(11R)-11-hydroxy-10,14-dimethyl-16-propan-2-ylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,13,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;ethane;2-methylpropane (PubChem CID 142988170) has the molecular formula C36H63BrO3S and a molecular weight of 655.87 g/mol. Its IUPAC name is (2Z)-5-bromo-2-[(11R)-11-hydroxy-10,14-dimethyl-16-propan-2-ylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,13,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;ethane;2-methylpropane.

Molecular Properties

Compound Name(2Z)-5-bromo-2-[(11R)-11-hydroxy-10,14-dimethyl-16-propan-2-ylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,13,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;ethane;2-methylpropane
PubChem CID142988170
Molecular FormulaC36H63BrO3S
Molecular Weight655.87 g/mol
Exact Mass654.37
IUPAC Name(2Z)-5-bromo-2-[(11R)-11-hydroxy-10,14-dimethyl-16-propan-2-ylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,13,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;ethane;2-methylpropane
SMILESCC.CC(C)=C(Br)CC/C(C(=O)O)=C1/C(SC(C)C)CC2(C)C1CC(O)C1C2CCC2CCCCC21C.CC(C)C
InChIInChI=1S/C30H47BrO3S.C4H10.C2H6/c1-17(2)23(31)13-11-20(28(33)34)26-22-15-24(32)27-21(30(22,6)16-25(26)35-18(3)4)12-10-19-9-7-8-14-29(19,27)5;1-4(2)3;1-2/h18-19,21-22,24-25,27,32H,7-16H2,1-6H3,(H,33,34);4H,1-3H3;1-2H3/b26-20-;;
InChIKeyMPIKBDCWMCYEOR-MOEVNGRJSA-N
XLogP11.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.87
LogP ≤ 511.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z)-5-bromo-2-[(11R)-11-hydroxy-10,14-dimethyl-16-propan-2-ylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,13,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;ethane;2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5-bromo-2-[(11R)-11-hydroxy-10,14-dimethyl-16-propan-2-ylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,13,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;ethane;2-methylpropane?
The IUPAC name of (2Z)-5-bromo-2-[(11R)-11-hydroxy-10,14-dimethyl-16-propan-2-ylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,13,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;ethane;2-methylpropane (CID 142988170) is (2Z)-5-bromo-2-[(11R)-11-hydroxy-10,14-dimethyl-16-propan-2-ylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,13,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;ethane;2-methylpropane.
What is the SMILES notation for (2Z)-5-bromo-2-[(11R)-11-hydroxy-10,14-dimethyl-16-propan-2-ylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,13,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;ethane;2-methylpropane?
The canonical SMILES for (2Z)-5-bromo-2-[(11R)-11-hydroxy-10,14-dimethyl-16-propan-2-ylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,13,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;ethane;2-methylpropane is CC.CC(C)=C(Br)CC/C(C(=O)O)=C1/C(SC(C)C)CC2(C)C1CC(O)C1C2CCC2CCCCC21C.CC(C)C.
What is the InChIKey of (2Z)-5-bromo-2-[(11R)-11-hydroxy-10,14-dimethyl-16-propan-2-ylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,13,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;ethane;2-methylpropane?
The InChIKey is MPIKBDCWMCYEOR-MOEVNGRJSA-N. The full InChI is InChI=1S/C30H47BrO3S.C4H10.C2H6/c1-17(2)23(31)13-11-20(28(33)34)26-22-15-24(32)27-21(30(22,6)16-25(26)35-18(3)4)12-10-19-9-7-8-14-29(19,27)5;1-4(2)3;1-2/h18-19,21-22,24-25,27,32H,7-16H2,1-6H3,(H,33,34);4H,1-3H3;1-2H3/b26-20-;;.
What are the key properties of (2Z)-5-bromo-2-[(11R)-11-hydroxy-10,14-dimethyl-16-propan-2-ylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,13,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;ethane;2-methylpropane?
(2Z)-5-bromo-2-[(11R)-11-hydroxy-10,14-dimethyl-16-propan-2-ylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,13,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;ethane;2-methylpropane has a molecular weight of 655.87 g/mol, XLogP of 11.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-bromo-2-[(11R)-11-hydroxy-10,14-dimethyl-16-propan-2-ylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,13,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid;ethane;2-methylpropane is sourced from PubChem (CID 142988170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).