(2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid;(2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid;methane

C64H104N2O18 — CID 159359646

About (2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid;(2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid;methane

(2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid;(2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid;methane (PubChem CID 159359646) has the molecular formula C64H104N2O18 and a molecular weight of 1189.53 g/mol. Its IUPAC name is (2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid;(2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid;methane.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid;(2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid;methane
• PubChem CID: 159359646
• Molecular Formula: C64H104N2O18
• Molecular Weight: 1189.53 g/mol
• Exact Mass: 1188.73
• IUPAC Name: (2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid;(2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid;methane
• SMILES: C.COCCCOc1cc(C(O)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)O)C(C)C)C(C)C)ccc1OC.COCCCOc1cc(C(O)[C@@H](C[C@H](NC(=O)OCc2ccccc2)[C@@H](O)C[C@H](C(=O)O)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C33H49NO9.C30H51NO9.CH4/c1-21(2)25(31(36)24-13-14-29(41-6)30(17-24)42-16-10-15-40-5)18-27(28(35)19-26(22(3)4)32(37)38)34-33(39)43-20-23-11-8-7-9-12-23;1-18(2)21(27(33)20-11-12-25(38-9)26(15-20)39-14-10-13-37-8)16-23(31-29(36)40-30(5,6)7)24(32)17-22(19(3)4)28(34)35;/h7-9,11-14,17,21-22,25-28,31,35-36H,10,15-16,18-20H2,1-6H3,(H,34,39)(H,37,38);11-12,15,18-19,21-24,27,32-33H,10,13-14,16-17H2,1-9H3,(H,31,36)(H,34,35);1H4/t25-,26-,27-,28-,31?;21-,22-,23-,24-,27?;/m00./s1
• InChIKey: LIJGVMVEUDBDRD-HVHJAWJWSA-N
• XLogP: 10.65
• TPSA: 287.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1189.53
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid;(2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid;methane?

The IUPAC name of (2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid;(2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid;methane (CID 159359646) is (2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid;(2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid;methane.

What is the SMILES notation for (2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid;(2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid;methane?

The canonical SMILES for (2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid;(2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid;methane is C.COCCCOc1cc(C(O)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)O)C(C)C)C(C)C)ccc1OC.COCCCOc1cc(C(O)[C@@H](C[C@H](NC(=O)OCc2ccccc2)[C@@H](O)C[C@H](C(=O)O)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid;(2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid;methane?

The InChIKey is LIJGVMVEUDBDRD-HVHJAWJWSA-N. The full InChI is InChI=1S/C33H49NO9.C30H51NO9.CH4/c1-21(2)25(31(36)24-13-14-29(41-6)30(17-24)42-16-10-15-40-5)18-27(28(35)19-26(22(3)4)32(37)38)34-33(39)43-20-23-11-8-7-9-12-23;1-18(2)21(27(33)20-11-12-25(38-9)26(15-20)39-14-10-13-37-8)16-23(31-29(36)40-30(5,6)7)24(32)17-22(19(3)4)28(34)35;/h7-9,11-14,17,21-22,25-28,31,35-36H,10,15-16,18-20H2,1-6H3,(H,34,39)(H,37,38);11-12,15,18-19,21-24,27,32-33H,10,13-14,16-17H2,1-9H3,(H,31,36)(H,34,35);1H4/t25-,26-,27-,28-,31?;21-,22-,23-,24-,27?;/m00./s1.

What are the key properties of (2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid;(2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid;methane?

(2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid;(2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid;methane has a molecular weight of 1189.53 g/mol, XLogP of 10.65, 36 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid;(2S,4S,5S,7S)-4-hydroxy-7-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid;methane is sourced from PubChem (CID 159359646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).