methyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C27H43NO5 — CID 135311608

IUPACmethyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N\O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H43NO5/c1-16(6-9-24(30)32-5)20-7-8-21-25-22(11-13-27(20,21)4)26(3)12-10-19(33-17(2)29)14-18(26)15-23(25)28-31/h16,18-22,25,31H,6-15H2,1-5H3/b28-23-/t16-,18+,19-,20-,21+,22+,25+,26+,27-/m1/s1
InChIKeyCFWWOHCOBJQMIY-RFSDLUCLSA-N
MW461.64 g/mol
LogP5.61
Rot. Bonds5

About methyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 135311608) has the molecular formula C27H43NO5 and a molecular weight of 461.64 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID135311608
Molecular FormulaC27H43NO5
Molecular Weight461.64 g/mol
Exact Mass461.31
IUPAC Namemethyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N\O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H43NO5/c1-16(6-9-24(30)32-5)20-7-8-21-25-22(11-13-27(20,21)4)26(3)12-10-19(33-17(2)29)14-18(26)15-23(25)28-31/h16,18-22,25,31H,6-15H2,1-5H3/b28-23-/t16-,18+,19-,20-,21+,22+,25+,26+,27-/m1/s1
InChIKeyCFWWOHCOBJQMIY-RFSDLUCLSA-N
XLogP5.61
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl 4-(3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 572210
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125030331
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 21140625
methyl (4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 7173505
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162901995
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 94858196
methyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 71579854
methyl (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 140795986
methyl (4R)-4-[(3R,5S,6S,10S,13R)-3-acetyloxy-10,13-dimethyl-7-oxo-6-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 155185592
methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 77271373
methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99597645
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-acetyloxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 89434080

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 135311608) is methyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N\O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is CFWWOHCOBJQMIY-RFSDLUCLSA-N. The full InChI is InChI=1S/C27H43NO5/c1-16(6-9-24(30)32-5)20-7-8-21-25-22(11-13-27(20,21)4)26(3)12-10-19(33-17(2)29)14-18(26)15-23(25)28-31/h16,18-22,25,31H,6-15H2,1-5H3/b28-23-/t16-,18+,19-,20-,21+,22+,25+,26+,27-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 461.64 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 135311608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).