phosphonooxymethyl 4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

C30H53O8P — CID 134253565

IUPACphosphonooxymethyl 4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
SMILESCCOC1CC2CC(OC(C)C)CCC2(C)C2CCC3(C)C(C(C)CCC(=O)OCOP(=O)(O)O)CCC3C12
InChIInChI=1S/C30H53O8P/c1-7-35-26-17-21-16-22(38-19(2)3)12-14-29(21,5)25-13-15-30(6)23(9-10-24(30)28(25)26)20(4)8-11-27(31)36-18-37-39(32,33)34/h19-26,28H,7-18H2,1-6H3,(H2,32,33,34)
InChIKeyOEQBREAJIFNQBM-UHFFFAOYSA-N
MW572.72 g/mol
LogP6.48
Rot. Bonds11

About phosphonooxymethyl 4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

phosphonooxymethyl 4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (PubChem CID 134253565) has the molecular formula C30H53O8P and a molecular weight of 572.72 g/mol. Its IUPAC name is phosphonooxymethyl 4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate.

Molecular Properties

Compound Namephosphonooxymethyl 4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
PubChem CID134253565
Molecular FormulaC30H53O8P
Molecular Weight572.72 g/mol
Exact Mass572.35
IUPAC Namephosphonooxymethyl 4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
SMILESCCOC1CC2CC(OC(C)C)CCC2(C)C2CCC3(C)C(C(C)CCC(=O)OCOP(=O)(O)O)CCC3C12
InChIInChI=1S/C30H53O8P/c1-7-35-26-17-21-16-22(38-19(2)3)12-14-29(21,5)25-13-15-30(6)23(9-10-24(30)28(25)26)20(4)8-11-27(31)36-18-37-39(32,33)34/h19-26,28H,7-18H2,1-6H3,(H2,32,33,34)
InChIKeyOEQBREAJIFNQBM-UHFFFAOYSA-N
XLogP6.48
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.72
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze phosphonooxymethyl 4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 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

phosphonooxymethyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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]pentanoate
CID 71663500
4-(3,7-diethoxy-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 134253549
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 153348988
4-(7-ethoxy-3-methoxy-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 134253546
phosphonooxymethyl 2-[4-(7-ethoxy-3-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)pentanoylamino]ethanesulfonate
CID 134253574
2-[4-[10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid;2-[4-(3-ethoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-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 163649995
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-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 21140625
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-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 162901995
methyl (4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-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 7173505
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]pentanoate
CID 130361989
methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[ethyl(dimethyl)silyl]oxy]-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 91751892
methyl (4R)-4-[(7R,9S,14S)-10,13-dimethyl-7-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146665187

Frequently Asked Questions

What is the IUPAC name of phosphonooxymethyl 4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?
The IUPAC name of phosphonooxymethyl 4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (CID 134253565) is phosphonooxymethyl 4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate.
What is the SMILES notation for phosphonooxymethyl 4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?
The canonical SMILES for phosphonooxymethyl 4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate is CCOC1CC2CC(OC(C)C)CCC2(C)C2CCC3(C)C(C(C)CCC(=O)OCOP(=O)(O)O)CCC3C12.
What is the InChIKey of phosphonooxymethyl 4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?
The InChIKey is OEQBREAJIFNQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53O8P/c1-7-35-26-17-21-16-22(38-19(2)3)12-14-29(21,5)25-13-15-30(6)23(9-10-24(30)28(25)26)20(4)8-11-27(31)36-18-37-39(32,33)34/h19-26,28H,7-18H2,1-6H3,(H2,32,33,34).
What are the key properties of phosphonooxymethyl 4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?
phosphonooxymethyl 4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate has a molecular weight of 572.72 g/mol, XLogP of 6.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonooxymethyl 4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate is sourced from PubChem (CID 134253565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).