(2R)-2-[(2S)-2-[(3S)-3-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid

C30H35NO14 — CID 122681338

About (2R)-2-[(2S)-2-[(3S)-3-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid

(2R)-2-[(2S)-2-[(3S)-3-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid (PubChem CID 122681338) has the molecular formula C30H35NO14 and a molecular weight of 633.60 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-[(3S)-3-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2S)-2-[(3S)-3-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
• PubChem CID: 122681338
• Molecular Formula: C30H35NO14
• Molecular Weight: 633.60 g/mol
• Exact Mass: 633.21
• IUPAC Name: (2R)-2-[(2S)-2-[(3S)-3-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
• SMILES: C[C@H](OC(=O)C[C@H](O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCCN3C)[C@H]1O5)C(=O)O[C@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C30H35NO14/c1-14(27(39)44-19(26(37)38)12-21(34)35)42-22(36)11-17(33)28(40)43-18-6-8-30(41)20-10-15-4-5-16(13-32)24-23(15)29(30,25(18)45-24)7-3-9-31(20)2/h4-6,14,17,19-20,25,32-33,41H,3,7-13H2,1-2H3,(H,34,35)(H,37,38)/t14-,17-,19+,20+,25-,29-,30+/m0/s1
• InChIKey: SBEJVZBRCNNMJY-RVBGUBPISA-N
• XLogP: -0.46
• TPSA: 226.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.60
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-[(3S)-3-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid?

The IUPAC name of (2R)-2-[(2S)-2-[(3S)-3-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid (CID 122681338) is (2R)-2-[(2S)-2-[(3S)-3-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid.

What is the SMILES notation for (2R)-2-[(2S)-2-[(3S)-3-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid?

The canonical SMILES for (2R)-2-[(2S)-2-[(3S)-3-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid is C[C@H](OC(=O)C[C@H](O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCCN3C)[C@H]1O5)C(=O)O[C@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[(2S)-2-[(3S)-3-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid?

The InChIKey is SBEJVZBRCNNMJY-RVBGUBPISA-N. The full InChI is InChI=1S/C30H35NO14/c1-14(27(39)44-19(26(37)38)12-21(34)35)42-22(36)11-17(33)28(40)43-18-6-8-30(41)20-10-15-4-5-16(13-32)24-23(15)29(30,25(18)45-24)7-3-9-31(20)2/h4-6,14,17,19-20,25,32-33,41H,3,7-13H2,1-2H3,(H,34,35)(H,37,38)/t14-,17-,19+,20+,25-,29-,30+/m0/s1.

What are the key properties of (2R)-2-[(2S)-2-[(3S)-3-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid?

(2R)-2-[(2S)-2-[(3S)-3-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid has a molecular weight of 633.60 g/mol, XLogP of -0.46, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S)-2-[(3S)-3-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid is sourced from PubChem (CID 122681338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).