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

C36H48N4O7 — CID 122647263

IUPACmethyl (4R)-4-[(3R,5S,7R,10S,11S,13R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)C1CCC2C3C(OC(C)=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)C3C(n3cc(-c4ccccn4)nn3)C(=O)[C@@]21C
InChIInChI=1S/C36H48N4O7/c1-20(10-13-30(43)45-6)25-11-12-26-31-29(47-22(3)42)18-23-17-24(46-21(2)41)14-15-35(23,4)32(31)33(34(44)36(25,26)5)40-19-28(38-39-40)27-9-7-8-16-37-27/h7-9,16,19-20,23-26,29,31-33H,10-15,17-18H2,1-6H3/t20-,23+,24-,25?,26?,29?,31?,32?,33?,35+,36-/m1/s1
InChIKeyMCQUDTZHBDHFKD-JRSHJQGDSA-N
MW648.80 g/mol
LogP5.39
Rot. Bonds8

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

methyl (4R)-4-[(3R,5S,7R,10S,11S,13R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 122647263) has the molecular formula C36H48N4O7 and a molecular weight of 648.80 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5S,7R,10S,11S,13R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,5S,7R,10S,11S,13R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID122647263
Molecular FormulaC36H48N4O7
Molecular Weight648.80 g/mol
Exact Mass648.35
IUPAC Namemethyl (4R)-4-[(3R,5S,7R,10S,11S,13R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)C1CCC2C3C(OC(C)=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)C3C(n3cc(-c4ccccn4)nn3)C(=O)[C@@]21C
InChIInChI=1S/C36H48N4O7/c1-20(10-13-30(43)45-6)25-11-12-26-31-29(47-22(3)42)18-23-17-24(46-21(2)41)14-15-35(23,4)32(31)33(34(44)36(25,26)5)40-19-28(38-39-40)27-9-7-8-16-37-27/h7-9,16,19-20,23-26,29,31-33H,10-15,17-18H2,1-6H3/t20-,23+,24-,25?,26?,29?,31?,32?,33?,35+,36-/m1/s1
InChIKeyMCQUDTZHBDHFKD-JRSHJQGDSA-N
XLogP5.39
TPSA139.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5S,7R,10S,11S,13R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3R,5S,7R,10S,11S,13R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 122647263) is methyl (4R)-4-[(3R,5S,7R,10S,11S,13R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3R,5S,7R,10S,11S,13R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3R,5S,7R,10S,11S,13R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)C1CCC2C3C(OC(C)=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)C3C(n3cc(-c4ccccn4)nn3)C(=O)[C@@]21C.
What is the InChIKey of methyl (4R)-4-[(3R,5S,7R,10S,11S,13R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is MCQUDTZHBDHFKD-JRSHJQGDSA-N. The full InChI is InChI=1S/C36H48N4O7/c1-20(10-13-30(43)45-6)25-11-12-26-31-29(47-22(3)42)18-23-17-24(46-21(2)41)14-15-35(23,4)32(31)33(34(44)36(25,26)5)40-19-28(38-39-40)27-9-7-8-16-37-27/h7-9,16,19-20,23-26,29,31-33H,10-15,17-18H2,1-6H3/t20-,23+,24-,25?,26?,29?,31?,32?,33?,35+,36-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,5S,7R,10S,11S,13R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3R,5S,7R,10S,11S,13R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 648.80 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,5S,7R,10S,11S,13R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 122647263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).