N-[(12S,19R,23S,30S,32S)-18-hydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-1-yl]acetamide

C53H82N2O13 — CID 91021997

About N-[(12S,19R,23S,30S,32S)-18-hydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-1-yl]acetamide

N-[(12S,19R,23S,30S,32S)-18-hydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-1-yl]acetamide (PubChem CID 91021997) has the molecular formula C53H82N2O13 and a molecular weight of 955.24 g/mol. Its IUPAC name is N-[(12S,19R,23S,30S,32S)-18-hydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(12S,19R,23S,30S,32S)-18-hydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-1-yl]acetamide
• PubChem CID: 91021997
• Molecular Formula: C53H82N2O13
• Molecular Weight: 955.24 g/mol
• Exact Mass: 954.58
• IUPAC Name: N-[(12S,19R,23S,30S,32S)-18-hydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-1-yl]acetamide
• SMILES: COC1CC(C[C@@H](C)[C@@H]2CC(=O)C(C)=CC(C)C(O)[C@@H](OC)C(=O)C(C)C[C@H](C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]3CCC(C)C(NC(C)=O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CC[C@H]1O
• InChI: InChI=1S/C53H82N2O13/c1-31-17-13-12-14-18-32(2)44(64-9)29-40-22-20-37(7)53(68-40,54-38(8)56)50(61)51(62)55-24-16-15-19-41(55)52(63)67-45(34(4)27-39-21-23-42(57)46(28-39)65-10)30-43(58)33(3)26-36(6)48(60)49(66-11)47(59)35(5)25-31/h12-14,17-18,26,31,34-37,39-42,44-46,48-49,57,60H,15-16,19-25,27-30H2,1-11H3,(H,54,56)/t31-,34-,35?,36?,37?,39?,40+,41?,42-,44+,45+,46?,48?,49+,53?/m1/s1
• InChIKey: BHDUGSQEUZGSEJ-YWJDDZHDSA-N
• XLogP: 6.32
• TPSA: 204.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.24
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(12S,19R,23S,30S,32S)-18-hydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-1-yl]acetamide?

The IUPAC name of N-[(12S,19R,23S,30S,32S)-18-hydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-1-yl]acetamide (CID 91021997) is N-[(12S,19R,23S,30S,32S)-18-hydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-1-yl]acetamide.

What is the SMILES notation for N-[(12S,19R,23S,30S,32S)-18-hydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-1-yl]acetamide?

The canonical SMILES for N-[(12S,19R,23S,30S,32S)-18-hydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-1-yl]acetamide is COC1CC(C[C@@H](C)[C@@H]2CC(=O)C(C)=CC(C)C(O)[C@@H](OC)C(=O)C(C)C[C@H](C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]3CCC(C)C(NC(C)=O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CC[C@H]1O.

What is the InChIKey of N-[(12S,19R,23S,30S,32S)-18-hydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-1-yl]acetamide?

The InChIKey is BHDUGSQEUZGSEJ-YWJDDZHDSA-N. The full InChI is InChI=1S/C53H82N2O13/c1-31-17-13-12-14-18-32(2)44(64-9)29-40-22-20-37(7)53(68-40,54-38(8)56)50(61)51(62)55-24-16-15-19-41(55)52(63)67-45(34(4)27-39-21-23-42(57)46(28-39)65-10)30-43(58)33(3)26-36(6)48(60)49(66-11)47(59)35(5)25-31/h12-14,17-18,26,31,34-37,39-42,44-46,48-49,57,60H,15-16,19-25,27-30H2,1-11H3,(H,54,56)/t31-,34-,35?,36?,37?,39?,40+,41?,42-,44+,45+,46?,48?,49+,53?/m1/s1.

What are the key properties of N-[(12S,19R,23S,30S,32S)-18-hydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-1-yl]acetamide?

N-[(12S,19R,23S,30S,32S)-18-hydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-1-yl]acetamide has a molecular weight of 955.24 g/mol, XLogP of 6.32, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(12S,19R,23S,30S,32S)-18-hydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraen-1-yl]acetamide is sourced from PubChem (CID 91021997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).