5-[[2-[[(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]acetyl]oxymethoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid

C33H54NO10P — CID 156817731

IUPAC5-[[2-[[(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]acetyl]oxymethoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid
SMILESC[C@H](CCC(=O)NCC(=O)OCOC(=O)CCC(CP(=O)(O)O)C(=O)O)C1CCC2C3CCC4CCCCC4(C)C3CCC21C
InChIInChI=1S/C33H54NO10P/c1-21(25-11-12-26-24-10-9-23-6-4-5-16-32(23,2)27(24)15-17-33(25,26)3)7-13-28(35)34-18-30(37)44-20-43-29(36)14-8-22(31(38)39)19-45(40,41)42/h21-27H,4-20H2,1-3H3,(H,34,35)(H,38,39)(H2,40,41,42)/t21-,22?,23?,24?,25?,26?,27?,32?,33?/m1/s1
InChIKeyLRYRYTTZUJFONF-RFYMVCPQSA-N
MW655.77 g/mol
LogP5.27
Rot. Bonds14

About 5-[[2-[[(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]acetyl]oxymethoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid

5-[[2-[[(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]acetyl]oxymethoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid (PubChem CID 156817731) has the molecular formula C33H54NO10P and a molecular weight of 655.77 g/mol. Its IUPAC name is 5-[[2-[[(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]acetyl]oxymethoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid.

Molecular Properties

Compound Name5-[[2-[[(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]acetyl]oxymethoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid
PubChem CID156817731
Molecular FormulaC33H54NO10P
Molecular Weight655.77 g/mol
Exact Mass655.35
IUPAC Name5-[[2-[[(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]acetyl]oxymethoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid
SMILESC[C@H](CCC(=O)NCC(=O)OCOC(=O)CCC(CP(=O)(O)O)C(=O)O)C1CCC2C3CCC4CCCCC4(C)C3CCC21C
InChIInChI=1S/C33H54NO10P/c1-21(25-11-12-26-24-10-9-23-6-4-5-16-32(23,2)27(24)15-17-33(25,26)3)7-13-28(35)34-18-30(37)44-20-43-29(36)14-8-22(31(38)39)19-45(40,41)42/h21-27H,4-20H2,1-3H3,(H,34,35)(H,38,39)(H2,40,41,42)/t21-,22?,23?,24?,25?,26?,27?,32?,33?/m1/s1
InChIKeyLRYRYTTZUJFONF-RFYMVCPQSA-N
XLogP5.27
TPSA176.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.77
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-[[2-[[(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]acetyl]oxymethoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid with MolForge

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Related Compounds

ethane;methyl (4R)-4-(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 145213930
4-[(8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propylpentanamide
CID 145157664
amino (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-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 174788170
methyl 4-[[(4R)-4-[(5S,8R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoate
CID 177226286
acetylene;ethyl (4R)-4-[(13R)-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 142168144
4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol
CID 145157647
propan-2-yl (4R)-4-[(8R,9S,10S,13R,14S,17R)-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 141320870
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-hydroxypentanamide
CID 22874801
(4R)-4-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentanamide
CID 134331009
4-[(5S,10S,13R)-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 130392407
(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-one
CID 22817649
(6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-one
CID 101016895

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]acetyl]oxymethoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid?
The IUPAC name of 5-[[2-[[(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]acetyl]oxymethoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid (CID 156817731) is 5-[[2-[[(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]acetyl]oxymethoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid.
What is the SMILES notation for 5-[[2-[[(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]acetyl]oxymethoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid?
The canonical SMILES for 5-[[2-[[(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]acetyl]oxymethoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid is C[C@H](CCC(=O)NCC(=O)OCOC(=O)CCC(CP(=O)(O)O)C(=O)O)C1CCC2C3CCC4CCCCC4(C)C3CCC21C.
What is the InChIKey of 5-[[2-[[(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]acetyl]oxymethoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid?
The InChIKey is LRYRYTTZUJFONF-RFYMVCPQSA-N. The full InChI is InChI=1S/C33H54NO10P/c1-21(25-11-12-26-24-10-9-23-6-4-5-16-32(23,2)27(24)15-17-33(25,26)3)7-13-28(35)34-18-30(37)44-20-43-29(36)14-8-22(31(38)39)19-45(40,41)42/h21-27H,4-20H2,1-3H3,(H,34,35)(H,38,39)(H2,40,41,42)/t21-,22?,23?,24?,25?,26?,27?,32?,33?/m1/s1.
What are the key properties of 5-[[2-[[(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]acetyl]oxymethoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid?
5-[[2-[[(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]acetyl]oxymethoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid has a molecular weight of 655.77 g/mol, XLogP of 5.27, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]acetyl]oxymethoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid is sourced from PubChem (CID 156817731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).