[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-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]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid;[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-hydroxy-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-3-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid

C64H118N2O22P4 — CID 160662236

About [1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-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]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid;[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-hydroxy-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-3-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid

[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-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]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid;[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-hydroxy-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-3-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid (PubChem CID 160662236) has the molecular formula C64H118N2O22P4 and a molecular weight of 1391.54 g/mol. Its IUPAC name is [1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-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]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid;[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-hydroxy-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-3-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-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]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid;[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-hydroxy-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-3-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid
• PubChem CID: 160662236
• Molecular Formula: C64H118N2O22P4
• Molecular Weight: 1391.54 g/mol
• Exact Mass: 1390.71
• IUPAC Name: [1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-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]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid;[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-hydroxy-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-3-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid
• SMILES: CCCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](OC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@@]21C.CCCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](OC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/2C32H59NO11P2/c1-5-6-7-8-14-31(4,36)27-11-10-23-22-20-26(34)25-19-21(12-16-29(25,2)24(22)13-17-30(23,27)3)44-28(35)33-18-9-15-32(37,45(38,39)40)46(41,42)43;1-5-6-7-8-14-31(4,36)27-11-10-23-22-20-26(25-19-21(34)12-16-29(25,2)24(22)13-17-30(23,27)3)44-28(35)33-18-9-15-32(37,45(38,39)40)46(41,42)43/h2*21-27,34,36-37H,5-20H2,1-4H3,(H,33,35)(H2,38,39,40)(H2,41,42,43)/t2*21-,22-,23-,24-,25+,26-,27-,29+,30-,31-/m00/s1
• InChIKey: RLVCAUHOBZKISU-OWLLEECQSA-N
• XLogP: 10.43
• TPSA: 428.16 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1391.54
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	14

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 [1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-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]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid;[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-hydroxy-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-3-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid?

The IUPAC name of [1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-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]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid;[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-hydroxy-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-3-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid (CID 160662236) is [1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-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]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid;[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-hydroxy-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-3-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid.

What is the SMILES notation for [1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-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]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid;[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-hydroxy-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-3-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid?

The canonical SMILES for [1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-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]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid;[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-hydroxy-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-3-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid is CCCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](OC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@@]21C.CCCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](OC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of [1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-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]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid;[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-hydroxy-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-3-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid?

The InChIKey is RLVCAUHOBZKISU-OWLLEECQSA-N. The full InChI is InChI=1S/2C32H59NO11P2/c1-5-6-7-8-14-31(4,36)27-11-10-23-22-20-26(34)25-19-21(12-16-29(25,2)24(22)13-17-30(23,27)3)44-28(35)33-18-9-15-32(37,45(38,39)40)46(41,42)43;1-5-6-7-8-14-31(4,36)27-11-10-23-22-20-26(25-19-21(34)12-16-29(25,2)24(22)13-17-30(23,27)3)44-28(35)33-18-9-15-32(37,45(38,39)40)46(41,42)43/h2*21-27,34,36-37H,5-20H2,1-4H3,(H,33,35)(H2,38,39,40)(H2,41,42,43)/t2*21-,22-,23-,24-,25+,26-,27-,29+,30-,31-/m00/s1.

What are the key properties of [1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-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]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid;[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-hydroxy-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-3-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid?

[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-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]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid;[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-hydroxy-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-3-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid has a molecular weight of 1391.54 g/mol, XLogP of 10.43, 26 rotatable bonds, 16 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-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]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid;[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-hydroxy-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-3-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 160662236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).