(4S)-4-[[(1S,2S,3S,5R,7S,10S,11R,14R,15R)-15-[(2S,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxyamino]-5-oxopentanoic acid

C36H61NO8 — CID 162971628

About (4S)-4-[[(1S,2S,3S,5R,7S,10S,11R,14R,15R)-15-[(2S,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxyamino]-5-oxopentanoic acid

(4S)-4-[[(1S,2S,3S,5R,7S,10S,11R,14R,15R)-15-[(2S,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxyamino]-5-oxopentanoic acid (PubChem CID 162971628) has the molecular formula C36H61NO8 and a molecular weight of 635.88 g/mol. Its IUPAC name is (4S)-4-[[(1S,2S,3S,5R,7S,10S,11R,14R,15R)-15-[(2S,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxyamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(1S,2S,3S,5R,7S,10S,11R,14R,15R)-15-[(2S,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxyamino]-5-oxopentanoic acid
• PubChem CID: 162971628
• Molecular Formula: C36H61NO8
• Molecular Weight: 635.88 g/mol
• Exact Mass: 635.44
• IUPAC Name: (4S)-4-[[(1S,2S,3S,5R,7S,10S,11R,14R,15R)-15-[(2S,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxyamino]-5-oxopentanoic acid
• SMILES: COC(C)(C)[C@H](O)[C@@H](O)C[C@H](C)[C@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2C[C@H](ON[C@H](C=O)CCC(=O)O)[C@@]13C
• InChI: InChI=1S/C36H61NO8/c1-21(17-24(39)30(43)32(4,5)44-8)23-11-16-36-20-35(23,36)15-12-25-33(6)14-13-27(40)31(2,3)26(33)18-28(34(25,36)7)45-37-22(19-38)9-10-29(41)42/h19,21-28,30,37,39-40,43H,9-18,20H2,1-8H3,(H,41,42)/t21-,22-,23+,24-,25+,26-,27-,28-,30+,33+,34+,35+,36+/m0/s1
• InChIKey: NNSBGGZLWSDMDU-JSRDXWKLSA-N
• XLogP: 4.89
• TPSA: 145.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.88
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(1S,2S,3S,5R,7S,10S,11R,14R,15R)-15-[(2S,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxyamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(1S,2S,3S,5R,7S,10S,11R,14R,15R)-15-[(2S,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxyamino]-5-oxopentanoic acid (CID 162971628) is (4S)-4-[[(1S,2S,3S,5R,7S,10S,11R,14R,15R)-15-[(2S,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxyamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(1S,2S,3S,5R,7S,10S,11R,14R,15R)-15-[(2S,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxyamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(1S,2S,3S,5R,7S,10S,11R,14R,15R)-15-[(2S,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxyamino]-5-oxopentanoic acid is COC(C)(C)[C@H](O)[C@@H](O)C[C@H](C)[C@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2C[C@H](ON[C@H](C=O)CCC(=O)O)[C@@]13C.

What is the InChIKey of (4S)-4-[[(1S,2S,3S,5R,7S,10S,11R,14R,15R)-15-[(2S,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxyamino]-5-oxopentanoic acid?

The InChIKey is NNSBGGZLWSDMDU-JSRDXWKLSA-N. The full InChI is InChI=1S/C36H61NO8/c1-21(17-24(39)30(43)32(4,5)44-8)23-11-16-36-20-35(23,36)15-12-25-33(6)14-13-27(40)31(2,3)26(33)18-28(34(25,36)7)45-37-22(19-38)9-10-29(41)42/h19,21-28,30,37,39-40,43H,9-18,20H2,1-8H3,(H,41,42)/t21-,22-,23+,24-,25+,26-,27-,28-,30+,33+,34+,35+,36+/m0/s1.

What are the key properties of (4S)-4-[[(1S,2S,3S,5R,7S,10S,11R,14R,15R)-15-[(2S,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxyamino]-5-oxopentanoic acid?

(4S)-4-[[(1S,2S,3S,5R,7S,10S,11R,14R,15R)-15-[(2S,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxyamino]-5-oxopentanoic acid has a molecular weight of 635.88 g/mol, XLogP of 4.89, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(1S,2S,3S,5R,7S,10S,11R,14R,15R)-15-[(2S,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxyamino]-5-oxopentanoic acid is sourced from PubChem (CID 162971628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).