[[(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-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]pentanoyl]amino]methylphosphonic acid

C27H48NO5P — CID 134319494

IUPAC[[(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-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]pentanoyl]amino]methylphosphonic acid
SMILESCC[C@H]1C(O)C2C3CCC([C@H](C)CCC(=O)NCP(=O)(O)O)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C27H48NO5P/c1-5-18-20-8-6-7-14-26(20,3)22-13-15-27(4)19(10-11-21(27)24(22)25(18)30)17(2)9-12-23(29)28-16-34(31,32)33/h17-22,24-25,30H,5-16H2,1-4H3,(H,28,29)(H2,31,32,33)/t17-,18-,19?,20+,21?,22?,24?,25?,26+,27-/m1/s1
InChIKeyFFZSMZOPFUOQSD-WXXATILWSA-N
MW497.66 g/mol
LogP5.31
Rot. Bonds7

About [[(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-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]pentanoyl]amino]methylphosphonic acid

[[(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-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]pentanoyl]amino]methylphosphonic acid (PubChem CID 134319494) has the molecular formula C27H48NO5P and a molecular weight of 497.66 g/mol. Its IUPAC name is [[(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-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]pentanoyl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[[(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-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]pentanoyl]amino]methylphosphonic acid
PubChem CID134319494
Molecular FormulaC27H48NO5P
Molecular Weight497.66 g/mol
Exact Mass497.33
IUPAC Name[[(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-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]pentanoyl]amino]methylphosphonic acid
SMILESCC[C@H]1C(O)C2C3CCC([C@H](C)CCC(=O)NCP(=O)(O)O)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C27H48NO5P/c1-5-18-20-8-6-7-14-26(20,3)22-13-15-27(4)19(10-11-21(27)24(22)25(18)30)17(2)9-12-23(29)28-16-34(31,32)33/h17-22,24-25,30H,5-16H2,1-4H3,(H,28,29)(H2,31,32,33)/t17-,18-,19?,20+,21?,22?,24?,25?,26+,27-/m1/s1
InChIKeyFFZSMZOPFUOQSD-WXXATILWSA-N
XLogP5.31
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [[(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-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]pentanoyl]amino]methylphosphonic acid with MolForge

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Related Compounds

(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-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]pentanehydrazide
CID 134319335
(6R)-6-[(6R,7R,10S,13R,17R)-6-ethyl-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]heptan-3-one
CID 177343204
[(4R)-4-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]pentyl]urea
CID 145177721
(5S,6R,7R,10S,17R)-6-ethyl-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 118549165
(6R,7R,8S,9S,14S)-6-ethyl-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 142450718
3-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]pentanoyl]amino]propanoate
CID 172517444
2-[4-(6-ethyl-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)pentanoylamino]ethanesulfonic acid
CID 139600563
2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-6-ethyl-3,7-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
CID 131708815
(4R)-4-[(3R,6R,7R,9S,10S,13R,17R)-6-ethyl-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]pentanoic acid
CID 129126625
(4R)-4-[(6R,7R,10S,13R)-6-ethyl-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]pentanoic acid
CID 25217836
(4R)-4-[(3R,6R,10S,13R)-6-ethyl-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]pentanoic acid
CID 130449914
(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-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]pentanoic acid
CID 121428866

Frequently Asked Questions

What is the IUPAC name of [[(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-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]pentanoyl]amino]methylphosphonic acid?
The IUPAC name of [[(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-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]pentanoyl]amino]methylphosphonic acid (CID 134319494) is [[(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-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]pentanoyl]amino]methylphosphonic acid.
What is the SMILES notation for [[(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-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]pentanoyl]amino]methylphosphonic acid?
The canonical SMILES for [[(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-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]pentanoyl]amino]methylphosphonic acid is CC[C@H]1C(O)C2C3CCC([C@H](C)CCC(=O)NCP(=O)(O)O)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12.
What is the InChIKey of [[(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-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]pentanoyl]amino]methylphosphonic acid?
The InChIKey is FFZSMZOPFUOQSD-WXXATILWSA-N. The full InChI is InChI=1S/C27H48NO5P/c1-5-18-20-8-6-7-14-26(20,3)22-13-15-27(4)19(10-11-21(27)24(22)25(18)30)17(2)9-12-23(29)28-16-34(31,32)33/h17-22,24-25,30H,5-16H2,1-4H3,(H,28,29)(H2,31,32,33)/t17-,18-,19?,20+,21?,22?,24?,25?,26+,27-/m1/s1.
What are the key properties of [[(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-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]pentanoyl]amino]methylphosphonic acid?
[[(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-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]pentanoyl]amino]methylphosphonic acid has a molecular weight of 497.66 g/mol, XLogP of 5.31, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-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]pentanoyl]amino]methylphosphonic acid is sourced from PubChem (CID 134319494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).