[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate

C25H39NO5 — CID 155066893

IUPAC[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
SMILESC[C@]12CC[C@@H](OC=O)C[C@H]1C[C@H](OC=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CCCC(N)=O)CC[C@@H]12
InChIInChI=1S/C25H39NO5/c1-24-11-9-20-23(19(24)7-6-16(24)4-3-5-22(26)29)21(31-15-28)13-17-12-18(30-14-27)8-10-25(17,20)2/h14-21,23H,3-13H2,1-2H3,(H2,26,29)/t16-,17-,18+,19-,20-,21-,23-,24+,25-/m0/s1
InChIKeyNRKCQSUJKPOADQ-UXBIHXFWSA-N
MW433.59 g/mol
LogP3.99
Rot. Bonds8

About [(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate

[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate (PubChem CID 155066893) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is [(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate.

Molecular Properties

Compound Name[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
PubChem CID155066893
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Name[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
SMILESC[C@]12CC[C@@H](OC=O)C[C@H]1C[C@H](OC=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CCCC(N)=O)CC[C@@H]12
InChIInChI=1S/C25H39NO5/c1-24-11-9-20-23(19(24)7-6-16(24)4-3-5-22(26)29)21(31-15-28)13-17-12-18(30-14-27)8-10-25(17,20)2/h14-21,23H,3-13H2,1-2H3,(H2,26,29)/t16-,17-,18+,19-,20-,21-,23-,24+,25-/m0/s1
InChIKeyNRKCQSUJKPOADQ-UXBIHXFWSA-N
XLogP3.99
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate with MolForge

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Related Compounds

[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 130361815
4-[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-3,7-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 155066892
(4R)-4-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 59229683
[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 146558977
4-(7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide
CID 169174923
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diformyloxy-17-[(2R)-5-iodopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 101006476
4-[(8S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 138654434
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-carboxyoxy-12-formyloxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 122675807
[(3R,5R,7R,10S,13S)-17-acetyl-7-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90121417
1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate
CID 140660149
potassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate
CID 159664002
[4-[(3R,7S,8S,9S,10S,13R,14S,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]methanesulfonic acid
CID 130436286

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?
The IUPAC name of [(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate (CID 155066893) is [(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate.
What is the SMILES notation for [(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?
The canonical SMILES for [(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate is C[C@]12CC[C@@H](OC=O)C[C@H]1C[C@H](OC=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CCCC(N)=O)CC[C@@H]12.
What is the InChIKey of [(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?
The InChIKey is NRKCQSUJKPOADQ-UXBIHXFWSA-N. The full InChI is InChI=1S/C25H39NO5/c1-24-11-9-20-23(19(24)7-6-16(24)4-3-5-22(26)29)21(31-15-28)13-17-12-18(30-14-27)8-10-25(17,20)2/h14-21,23H,3-13H2,1-2H3,(H2,26,29)/t16-,17-,18+,19-,20-,21-,23-,24+,25-/m0/s1.
What are the key properties of [(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?
[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate has a molecular weight of 433.59 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate is sourced from PubChem (CID 155066893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).