(1S,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19,30-tetrahydroxy-12-[(2R)-1-[(3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone

C49H77NO12 — CID 10102150

About (1S,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19,30-tetrahydroxy-12-[(2R)-1-[(3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone

(1S,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19,30-tetrahydroxy-12-[(2R)-1-[(3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone (PubChem CID 10102150) has the molecular formula C49H77NO12 and a molecular weight of 872.15 g/mol. Its IUPAC name is (1S,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19,30-tetrahydroxy-12-[(2R)-1-[(3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone.

Molecular Properties

• Compound Name: (1S,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19,30-tetrahydroxy-12-[(2R)-1-[(3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone
• PubChem CID: 10102150
• Molecular Formula: C49H77NO12
• Molecular Weight: 872.15 g/mol
• Exact Mass: 871.54
• IUPAC Name: (1S,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19,30-tetrahydroxy-12-[(2R)-1-[(3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone
• SMILES: CO[C@H]1CC(C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](O)C[C@@H]3CC[C@@H](C)[C@](O)(CC(=O)N4CCCC[C@H]4C(=O)O2)O3)CC[C@@H]1O
• InChI: InChI=1S/C49H77NO12/c1-29-14-10-9-11-15-30(2)40(52)26-37-19-17-35(7)49(59,62-37)28-44(54)50-21-13-12-16-38(50)48(58)61-42(32(4)24-36-18-20-39(51)43(25-36)60-8)27-41(53)31(3)23-34(6)46(56)47(57)45(55)33(5)22-29/h9-11,14-15,23,29,31-33,35-40,42-43,46-47,51-52,56-57,59H,12-13,16-22,24-28H2,1-8H3/b11-9+,14-10-,30-15+,34-23+/t29-,31-,32-,33-,35-,36?,37+,38+,39+,40+,42+,43+,46-,47+,49+/m1/s1
• InChIKey: OKJDOGTYAJCIFZ-IJAHSAHHSA-N
• XLogP: 5.69
• TPSA: 200.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.15
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19,30-tetrahydroxy-12-[(2R)-1-[(3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone?

The IUPAC name of (1S,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19,30-tetrahydroxy-12-[(2R)-1-[(3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone (CID 10102150) is (1S,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19,30-tetrahydroxy-12-[(2R)-1-[(3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone.

What is the SMILES notation for (1S,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19,30-tetrahydroxy-12-[(2R)-1-[(3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone?

The canonical SMILES for (1S,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19,30-tetrahydroxy-12-[(2R)-1-[(3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone is CO[C@H]1CC(C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](O)C[C@@H]3CC[C@@H](C)[C@](O)(CC(=O)N4CCCC[C@H]4C(=O)O2)O3)CC[C@@H]1O.

What is the InChIKey of (1S,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19,30-tetrahydroxy-12-[(2R)-1-[(3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone?

The InChIKey is OKJDOGTYAJCIFZ-IJAHSAHHSA-N. The full InChI is InChI=1S/C49H77NO12/c1-29-14-10-9-11-15-30(2)40(52)26-37-19-17-35(7)49(59,62-37)28-44(54)50-21-13-12-16-38(50)48(58)61-42(32(4)24-36-18-20-39(51)43(25-36)60-8)27-41(53)31(3)23-34(6)46(56)47(57)45(55)33(5)22-29/h9-11,14-15,23,29,31-33,35-40,42-43,46-47,51-52,56-57,59H,12-13,16-22,24-28H2,1-8H3/b11-9+,14-10-,30-15+,34-23+/t29-,31-,32-,33-,35-,36?,37+,38+,39+,40+,42+,43+,46-,47+,49+/m1/s1.

What are the key properties of (1S,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19,30-tetrahydroxy-12-[(2R)-1-[(3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone?

(1S,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19,30-tetrahydroxy-12-[(2R)-1-[(3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone has a molecular weight of 872.15 g/mol, XLogP of 5.69, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19,30-tetrahydroxy-12-[(2R)-1-[(3S,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone is sourced from PubChem (CID 10102150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).