[2-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylphosphonic acid

C23H39O6P — CID 162458903

IUPAC[2-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylphosphonic acid
SMILESC[C@@]1(O)CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(=O)COCP(=O)(O)O)C1
InChIInChI=1S/C23H39O6P/c1-21(25)10-11-22(2)15(12-21)4-5-16-17-6-7-19(23(17,3)9-8-18(16)22)20(24)13-29-14-30(26,27)28/h15-19,25H,4-14H2,1-3H3,(H2,26,27,28)/t15?,16?,17?,18?,19-,21-,22+,23+/m1/s1
InChIKeyDKQWTYOHZJFOBL-NVQYUAEWSA-N
MW442.53 g/mol
LogP4.12
Rot. Bonds5

About [2-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylphosphonic acid

[2-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylphosphonic acid (PubChem CID 162458903) has the molecular formula C23H39O6P and a molecular weight of 442.53 g/mol. Its IUPAC name is [2-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylphosphonic acid.

Molecular Properties

Compound Name[2-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylphosphonic acid
PubChem CID162458903
Molecular FormulaC23H39O6P
Molecular Weight442.53 g/mol
Exact Mass442.25
IUPAC Name[2-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylphosphonic acid
SMILESC[C@@]1(O)CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(=O)COCP(=O)(O)O)C1
InChIInChI=1S/C23H39O6P/c1-21(25)10-11-22(2)15(12-21)4-5-16-17-6-7-19(23(17,3)9-8-18(16)22)20(24)13-29-14-30(26,27)28/h15-19,25H,4-14H2,1-3H3,(H2,26,27,28)/t15?,16?,17?,18?,19-,21-,22+,23+/m1/s1
InChIKeyDKQWTYOHZJFOBL-NVQYUAEWSA-N
XLogP4.12
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylphosphonic acid with MolForge

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Related Compounds

2-hydroxy-1-[(3R,8R,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158918844
(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 170200260
1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287
1-[(3R,5R,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-phenylethanone
CID 166762989
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-1-yl)ethanone
CID 121291926
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone
CID 70249446
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-16-deuterio-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 156677986
1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile
CID 130354412
1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone
CID 154991456
1-[2-[(3R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile
CID 166762958
1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-[(5-methoxy-4-methyl-1,2,4-triazol-3-yl)oxy]ethanone
CID 154991471

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylphosphonic acid?
The IUPAC name of [2-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylphosphonic acid (CID 162458903) is [2-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylphosphonic acid.
What is the SMILES notation for [2-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylphosphonic acid?
The canonical SMILES for [2-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylphosphonic acid is C[C@@]1(O)CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(=O)COCP(=O)(O)O)C1.
What is the InChIKey of [2-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylphosphonic acid?
The InChIKey is DKQWTYOHZJFOBL-NVQYUAEWSA-N. The full InChI is InChI=1S/C23H39O6P/c1-21(25)10-11-22(2)15(12-21)4-5-16-17-6-7-19(23(17,3)9-8-18(16)22)20(24)13-29-14-30(26,27)28/h15-19,25H,4-14H2,1-3H3,(H2,26,27,28)/t15?,16?,17?,18?,19-,21-,22+,23+/m1/s1.
What are the key properties of [2-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylphosphonic acid?
[2-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylphosphonic acid has a molecular weight of 442.53 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylphosphonic acid is sourced from PubChem (CID 162458903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).