4-[3-[2-[(8R,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-5-[4-oxo-4-(pentylamino)butoxy]phenoxy]-N-pentylbutanamide

C46H74N2O6 — CID 90880009

IUPAC4-[3-[2-[(8R,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-5-[4-oxo-4-(pentylamino)butoxy]phenoxy]-N-pentylbutanamide
SMILESCCCCCNC(=O)CCCOc1cc(OCCCC(=O)NCCCCC)cc(C(O)C(C)C2CC[C@H]3[C@@H]4CCC5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)c1
InChIInChI=1S/C46H74N2O6/c1-6-8-10-24-47-42(50)14-12-26-53-36-28-33(29-37(31-36)54-27-13-15-43(51)48-25-11-9-7-2)44(52)32(3)39-18-19-40-38-17-16-34-30-35(49)20-22-45(34,4)41(38)21-23-46(39,40)5/h28-29,31-32,34,38-41,44,52H,6-27,30H2,1-5H3,(H,47,50)(H,48,51)/t32?,34?,38-,39?,40-,41+,44?,45-,46+/m0/s1
InChIKeyTVDXCKFJOPMSCM-PWESULEFSA-N
MW751.11 g/mol
LogP9.51
Rot. Bonds21

About 4-[3-[2-[(8R,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-5-[4-oxo-4-(pentylamino)butoxy]phenoxy]-N-pentylbutanamide

4-[3-[2-[(8R,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-5-[4-oxo-4-(pentylamino)butoxy]phenoxy]-N-pentylbutanamide (PubChem CID 90880009) has the molecular formula C46H74N2O6 and a molecular weight of 751.11 g/mol. Its IUPAC name is 4-[3-[2-[(8R,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-5-[4-oxo-4-(pentylamino)butoxy]phenoxy]-N-pentylbutanamide.

Molecular Properties

Compound Name4-[3-[2-[(8R,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-5-[4-oxo-4-(pentylamino)butoxy]phenoxy]-N-pentylbutanamide
PubChem CID90880009
Molecular FormulaC46H74N2O6
Molecular Weight751.11 g/mol
Exact Mass750.55
IUPAC Name4-[3-[2-[(8R,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-5-[4-oxo-4-(pentylamino)butoxy]phenoxy]-N-pentylbutanamide
SMILESCCCCCNC(=O)CCCOc1cc(OCCCC(=O)NCCCCC)cc(C(O)C(C)C2CC[C@H]3[C@@H]4CCC5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)c1
InChIInChI=1S/C46H74N2O6/c1-6-8-10-24-47-42(50)14-12-26-53-36-28-33(29-37(31-36)54-27-13-15-43(51)48-25-11-9-7-2)44(52)32(3)39-18-19-40-38-17-16-34-30-35(49)20-22-45(34,4)41(38)21-23-46(39,40)5/h28-29,31-32,34,38-41,44,52H,6-27,30H2,1-5H3,(H,47,50)(H,48,51)/t32?,34?,38-,39?,40-,41+,44?,45-,46+/m0/s1
InChIKeyTVDXCKFJOPMSCM-PWESULEFSA-N
XLogP9.51
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.11
LogP ≤ 59.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[2-[(8R,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-5-[4-oxo-4-(pentylamino)butoxy]phenoxy]-N-pentylbutanamide with MolForge

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Related Compounds

N-(2-chloroethyl)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanamide;propane
CID 142025722
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 22211699
(5R,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 86289620
(5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 101210998
methyl 5-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexanoate
CID 23400079
[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate
CID 6428259
[(5R,10S,13S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] tetradecanoate
CID 6428270
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate
CID 10205571
methyl 4-[(5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59188316
methyl (4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 7056814
methyl 4-[(5R,10S,13R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 18869233
8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-pentyloctanamide
CID 70129083

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(8R,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-5-[4-oxo-4-(pentylamino)butoxy]phenoxy]-N-pentylbutanamide?
The IUPAC name of 4-[3-[2-[(8R,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-5-[4-oxo-4-(pentylamino)butoxy]phenoxy]-N-pentylbutanamide (CID 90880009) is 4-[3-[2-[(8R,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-5-[4-oxo-4-(pentylamino)butoxy]phenoxy]-N-pentylbutanamide.
What is the SMILES notation for 4-[3-[2-[(8R,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-5-[4-oxo-4-(pentylamino)butoxy]phenoxy]-N-pentylbutanamide?
The canonical SMILES for 4-[3-[2-[(8R,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-5-[4-oxo-4-(pentylamino)butoxy]phenoxy]-N-pentylbutanamide is CCCCCNC(=O)CCCOc1cc(OCCCC(=O)NCCCCC)cc(C(O)C(C)C2CC[C@H]3[C@@H]4CCC5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)c1.
What is the InChIKey of 4-[3-[2-[(8R,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-5-[4-oxo-4-(pentylamino)butoxy]phenoxy]-N-pentylbutanamide?
The InChIKey is TVDXCKFJOPMSCM-PWESULEFSA-N. The full InChI is InChI=1S/C46H74N2O6/c1-6-8-10-24-47-42(50)14-12-26-53-36-28-33(29-37(31-36)54-27-13-15-43(51)48-25-11-9-7-2)44(52)32(3)39-18-19-40-38-17-16-34-30-35(49)20-22-45(34,4)41(38)21-23-46(39,40)5/h28-29,31-32,34,38-41,44,52H,6-27,30H2,1-5H3,(H,47,50)(H,48,51)/t32?,34?,38-,39?,40-,41+,44?,45-,46+/m0/s1.
What are the key properties of 4-[3-[2-[(8R,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-5-[4-oxo-4-(pentylamino)butoxy]phenoxy]-N-pentylbutanamide?
4-[3-[2-[(8R,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-5-[4-oxo-4-(pentylamino)butoxy]phenoxy]-N-pentylbutanamide has a molecular weight of 751.11 g/mol, XLogP of 9.51, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(8R,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-5-[4-oxo-4-(pentylamino)butoxy]phenoxy]-N-pentylbutanamide is sourced from PubChem (CID 90880009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).