2-[1-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxyethyl]-2-phosphonooxyhexadecanoic acid

C45H81O8P — CID 68730453

IUPAC2-[1-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxyethyl]-2-phosphonooxyhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(OP(=O)(O)O)(C(=O)O)C(CO)OC1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
InChIInChI=1S/C45H81O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-28-45(42(47)48,53-54(49,50)51)41(32-46)52-36-26-29-43(5)35(31-36)22-23-37-39-25-24-38(34(4)21-19-20-33(2)3)44(39,6)30-27-40(37)43/h22,33-34,36-41,46H,7-21,23-32H2,1-6H3,(H,47,48)(H2,49,50,51)/t34-,36?,37?,38-,39?,40?,41?,43+,44-,45?/m1/s1
InChIKeyGUTVBBZINONVDS-FBENHCIASA-N
MW781.11 g/mol
LogP11.80
Rot. Bonds25

About 2-[1-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxyethyl]-2-phosphonooxyhexadecanoic acid

2-[1-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxyethyl]-2-phosphonooxyhexadecanoic acid (PubChem CID 68730453) has the molecular formula C45H81O8P and a molecular weight of 781.11 g/mol. Its IUPAC name is 2-[1-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxyethyl]-2-phosphonooxyhexadecanoic acid.

Molecular Properties

Compound Name2-[1-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxyethyl]-2-phosphonooxyhexadecanoic acid
PubChem CID68730453
Molecular FormulaC45H81O8P
Molecular Weight781.11 g/mol
Exact Mass780.57
IUPAC Name2-[1-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxyethyl]-2-phosphonooxyhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(OP(=O)(O)O)(C(=O)O)C(CO)OC1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
InChIInChI=1S/C45H81O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-28-45(42(47)48,53-54(49,50)51)41(32-46)52-36-26-29-43(5)35(31-36)22-23-37-39-25-24-38(34(4)21-19-20-33(2)3)44(39,6)30-27-40(37)43/h22,33-34,36-41,46H,7-21,23-32H2,1-6H3,(H,47,48)(H2,49,50,51)/t34-,36?,37?,38-,39?,40?,41?,43+,44-,45?/m1/s1
InChIKeyGUTVBBZINONVDS-FBENHCIASA-N
XLogP11.80
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.11
LogP ≤ 511.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxyethyl]-2-phosphonooxyhexadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid
CID 175026862
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate
CID 124897774
[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate
CID 54423496
[(3R,8S,9S,10S,13S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate
CID 56846365
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonadecanoate
CID 14274981
[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptanoate
CID 124914467
[(3R,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate
CID 125128063
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
CID 5013207
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate
CID 124919231
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
CID 99565405
[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docosanoate
CID 172946189
(8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 167511337

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxyethyl]-2-phosphonooxyhexadecanoic acid?
The IUPAC name of 2-[1-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxyethyl]-2-phosphonooxyhexadecanoic acid (CID 68730453) is 2-[1-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxyethyl]-2-phosphonooxyhexadecanoic acid.
What is the SMILES notation for 2-[1-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxyethyl]-2-phosphonooxyhexadecanoic acid?
The canonical SMILES for 2-[1-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxyethyl]-2-phosphonooxyhexadecanoic acid is CCCCCCCCCCCCCCC(OP(=O)(O)O)(C(=O)O)C(CO)OC1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.
What is the InChIKey of 2-[1-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxyethyl]-2-phosphonooxyhexadecanoic acid?
The InChIKey is GUTVBBZINONVDS-FBENHCIASA-N. The full InChI is InChI=1S/C45H81O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-28-45(42(47)48,53-54(49,50)51)41(32-46)52-36-26-29-43(5)35(31-36)22-23-37-39-25-24-38(34(4)21-19-20-33(2)3)44(39,6)30-27-40(37)43/h22,33-34,36-41,46H,7-21,23-32H2,1-6H3,(H,47,48)(H2,49,50,51)/t34-,36?,37?,38-,39?,40?,41?,43+,44-,45?/m1/s1.
What are the key properties of 2-[1-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxyethyl]-2-phosphonooxyhexadecanoic acid?
2-[1-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxyethyl]-2-phosphonooxyhexadecanoic acid has a molecular weight of 781.11 g/mol, XLogP of 11.80, 25 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxyethyl]-2-phosphonooxyhexadecanoic acid is sourced from PubChem (CID 68730453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).