methyl (2Z)-2-[(3S,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3-(butylamino)-11-hydroxy-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-enoate

C36H59NO5 — CID 156598149

IUPACmethyl (2Z)-2-[(3S,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3-(butylamino)-11-hydroxy-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-enoate
SMILESCCCCN[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]2/C(=C(\CCC=C(C)C)C(=O)OC)[C@@H](OC(C)=O)C[C@@]23C)[C@@H]1C
InChIInChI=1S/C36H59NO5/c1-10-11-19-37-28-16-17-34(6)26(23(28)4)15-18-35(7)32(34)29(39)20-27-31(30(42-24(5)38)21-36(27,35)8)25(33(40)41-9)14-12-13-22(2)3/h13,23,26-30,32,37,39H,10-12,14-21H2,1-9H3/b31-25-/t23-,26-,27-,28-,29+,30-,32-,34-,35-,36-/m0/s1
InChIKeyMIAIXKBYQVWISU-GCTNMXBNSA-N
MW585.87 g/mol
LogP7.15
Rot. Bonds9

About methyl (2Z)-2-[(3S,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3-(butylamino)-11-hydroxy-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-enoate

methyl (2Z)-2-[(3S,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3-(butylamino)-11-hydroxy-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-enoate (PubChem CID 156598149) has the molecular formula C36H59NO5 and a molecular weight of 585.87 g/mol. Its IUPAC name is methyl (2Z)-2-[(3S,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3-(butylamino)-11-hydroxy-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-enoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(3S,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3-(butylamino)-11-hydroxy-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-enoate
PubChem CID156598149
Molecular FormulaC36H59NO5
Molecular Weight585.87 g/mol
Exact Mass585.44
IUPAC Namemethyl (2Z)-2-[(3S,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3-(butylamino)-11-hydroxy-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-enoate
SMILESCCCCN[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]2/C(=C(\CCC=C(C)C)C(=O)OC)[C@@H](OC(C)=O)C[C@@]23C)[C@@H]1C
InChIInChI=1S/C36H59NO5/c1-10-11-19-37-28-16-17-34(6)26(23(28)4)15-18-35(7)32(34)29(39)20-27-31(30(42-24(5)38)21-36(27,35)8)25(33(40)41-9)14-12-13-22(2)3/h13,23,26-30,32,37,39H,10-12,14-21H2,1-9H3/b31-25-/t23-,26-,27-,28-,29+,30-,32-,34-,35-,36-/m0/s1
InChIKeyMIAIXKBYQVWISU-GCTNMXBNSA-N
XLogP7.15
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.87
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2Z)-2-[(3S,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3-(butylamino)-11-hydroxy-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-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(3S,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3-(butylamino)-11-hydroxy-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-enoate?
The IUPAC name of methyl (2Z)-2-[(3S,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3-(butylamino)-11-hydroxy-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-enoate (CID 156598149) is methyl (2Z)-2-[(3S,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3-(butylamino)-11-hydroxy-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-enoate.
What is the SMILES notation for methyl (2Z)-2-[(3S,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3-(butylamino)-11-hydroxy-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-enoate?
The canonical SMILES for methyl (2Z)-2-[(3S,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3-(butylamino)-11-hydroxy-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-enoate is CCCCN[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]2/C(=C(\CCC=C(C)C)C(=O)OC)[C@@H](OC(C)=O)C[C@@]23C)[C@@H]1C.
What is the InChIKey of methyl (2Z)-2-[(3S,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3-(butylamino)-11-hydroxy-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-enoate?
The InChIKey is MIAIXKBYQVWISU-GCTNMXBNSA-N. The full InChI is InChI=1S/C36H59NO5/c1-10-11-19-37-28-16-17-34(6)26(23(28)4)15-18-35(7)32(34)29(39)20-27-31(30(42-24(5)38)21-36(27,35)8)25(33(40)41-9)14-12-13-22(2)3/h13,23,26-30,32,37,39H,10-12,14-21H2,1-9H3/b31-25-/t23-,26-,27-,28-,29+,30-,32-,34-,35-,36-/m0/s1.
What are the key properties of methyl (2Z)-2-[(3S,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3-(butylamino)-11-hydroxy-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-enoate?
methyl (2Z)-2-[(3S,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3-(butylamino)-11-hydroxy-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-enoate has a molecular weight of 585.87 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(3S,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3-(butylamino)-11-hydroxy-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-enoate is sourced from PubChem (CID 156598149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).