[4-[[4-[[(6S,9S)-3-[4-[[4,4-bis(dihydroxyphosphanyl)-4-hydroxybutyl]amino]-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoyl]amino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonic acid

C43H78N2O18P4 — CID 144955623

About [4-[[4-[[(6S,9S)-3-[4-[[4,4-bis(dihydroxyphosphanyl)-4-hydroxybutyl]amino]-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoyl]amino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonic acid

[4-[[4-[[(6S,9S)-3-[4-[[4,4-bis(dihydroxyphosphanyl)-4-hydroxybutyl]amino]-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoyl]amino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonic acid (PubChem CID 144955623) has the molecular formula C43H78N2O18P4 and a molecular weight of 1034.99 g/mol. Its IUPAC name is [4-[[4-[[(6S,9S)-3-[4-[[4,4-bis(dihydroxyphosphanyl)-4-hydroxybutyl]amino]-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoyl]amino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[[4-[[(6S,9S)-3-[4-[[4,4-bis(dihydroxyphosphanyl)-4-hydroxybutyl]amino]-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoyl]amino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonic acid
• PubChem CID: 144955623
• Molecular Formula: C43H78N2O18P4
• Molecular Weight: 1034.99 g/mol
• Exact Mass: 1034.42
• IUPAC Name: [4-[[4-[[(6S,9S)-3-[4-[[4,4-bis(dihydroxyphosphanyl)-4-hydroxybutyl]amino]-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoyl]amino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonic acid
• SMILES: CCCCCC[C@](C)(O)C1CCC2C3C[C@H](OC(=O)CCC(=O)NCCCC(O)(P(O)O)P(=O)(O)O)C4CC(OC(=O)CCC(=O)NCCCC(O)(P(O)O)P(O)O)CCC4(C)[C@H]3CCC21C
• InChI: InChI=1S/C43H78N2O18P4/c1-5-6-7-8-19-41(4,50)34-12-11-30-29-27-33(63-38(49)16-14-36(47)45-25-10-21-43(52,66(57)58)67(59,60)61)32-26-28(17-22-39(32,2)31(29)18-23-40(30,34)3)62-37(48)15-13-35(46)44-24-9-20-42(51,64(53)54)65(55)56/h28-34,50-58H,5-27H2,1-4H3,(H,44,46)(H,45,47)(H2,59,60,61)/t28?,29?,30?,31-,32?,33-,34?,39?,40?,41-,43?/m0/s1
• InChIKey: CASFFTKXLVYIHF-XUKHOKJDSA-N
• XLogP: 4.51
• TPSA: 350.40 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.99
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[(6S,9S)-3-[4-[[4,4-bis(dihydroxyphosphanyl)-4-hydroxybutyl]amino]-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoyl]amino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonic acid?

The IUPAC name of [4-[[4-[[(6S,9S)-3-[4-[[4,4-bis(dihydroxyphosphanyl)-4-hydroxybutyl]amino]-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoyl]amino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonic acid (CID 144955623) is [4-[[4-[[(6S,9S)-3-[4-[[4,4-bis(dihydroxyphosphanyl)-4-hydroxybutyl]amino]-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoyl]amino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonic acid.

What is the SMILES notation for [4-[[4-[[(6S,9S)-3-[4-[[4,4-bis(dihydroxyphosphanyl)-4-hydroxybutyl]amino]-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoyl]amino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonic acid?

The canonical SMILES for [4-[[4-[[(6S,9S)-3-[4-[[4,4-bis(dihydroxyphosphanyl)-4-hydroxybutyl]amino]-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoyl]amino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonic acid is CCCCCC[C@](C)(O)C1CCC2C3C[C@H](OC(=O)CCC(=O)NCCCC(O)(P(O)O)P(=O)(O)O)C4CC(OC(=O)CCC(=O)NCCCC(O)(P(O)O)P(O)O)CCC4(C)[C@H]3CCC21C.

What is the InChIKey of [4-[[4-[[(6S,9S)-3-[4-[[4,4-bis(dihydroxyphosphanyl)-4-hydroxybutyl]amino]-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoyl]amino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonic acid?

The InChIKey is CASFFTKXLVYIHF-XUKHOKJDSA-N. The full InChI is InChI=1S/C43H78N2O18P4/c1-5-6-7-8-19-41(4,50)34-12-11-30-29-27-33(63-38(49)16-14-36(47)45-25-10-21-43(52,66(57)58)67(59,60)61)32-26-28(17-22-39(32,2)31(29)18-23-40(30,34)3)62-37(48)15-13-35(46)44-24-9-20-42(51,64(53)54)65(55)56/h28-34,50-58H,5-27H2,1-4H3,(H,44,46)(H,45,47)(H2,59,60,61)/t28?,29?,30?,31-,32?,33-,34?,39?,40?,41-,43?/m0/s1.

What are the key properties of [4-[[4-[[(6S,9S)-3-[4-[[4,4-bis(dihydroxyphosphanyl)-4-hydroxybutyl]amino]-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoyl]amino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonic acid?

[4-[[4-[[(6S,9S)-3-[4-[[4,4-bis(dihydroxyphosphanyl)-4-hydroxybutyl]amino]-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoyl]amino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonic acid has a molecular weight of 1034.99 g/mol, XLogP of 4.51, 26 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[(6S,9S)-3-[4-[[4,4-bis(dihydroxyphosphanyl)-4-hydroxybutyl]amino]-4-oxobutanoyl]oxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoyl]amino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonic acid is sourced from PubChem (CID 144955623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).