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

C49H77NO10 — CID 174099805

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

(9S,12S,15S,16E,18S,21R,23S,24E,30S)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone (PubChem CID 174099805) has the molecular formula C49H77NO10 and a molecular weight of 840.15 g/mol. Its IUPAC name is (9S,12S,15S,16E,18S,21R,23S,24E,30S)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone.

Molecular Properties

• Compound Name: (9S,12S,15S,16E,18S,21R,23S,24E,30S)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone
• PubChem CID: 174099805
• Molecular Formula: C49H77NO10
• Molecular Weight: 840.15 g/mol
• Exact Mass: 839.55
• IUPAC Name: (9S,12S,15S,16E,18S,21R,23S,24E,30S)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone
• SMILES: CO[C@H]1CC2CCCC(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC[C@H](C)/C=C(/C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C\C=CC=C1C
• InChI: InChI=1S/C49H77NO10/c1-31-15-10-9-11-16-33(3)45(57-7)29-38-17-14-19-44(59-38)47(54)48(55)50-24-13-12-18-39(50)49(56)60-43(36(6)27-37-21-22-40(51)46(28-37)58-8)23-20-32(2)26-35(5)42(53)30-41(52)34(4)25-31/h9-11,15-16,26,31-32,34,36-40,42-46,51,53H,12-14,17-25,27-30H2,1-8H3/b11-9?,15-10-,33-16?,35-26-/t31-,32+,34-,36-,37+,38?,39+,40-,42+,43+,44?,45+,46-/m1/s1
• InChIKey: KSWXAFCECCRJNF-WBZYMDJKSA-N
• XLogP: 7.81
• TPSA: 148.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.15
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (9S,12S,15S,16E,18S,21R,23S,24E,30S)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone (CID 174099805) is (9S,12S,15S,16E,18S,21R,23S,24E,30S)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone.

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

The canonical SMILES for (9S,12S,15S,16E,18S,21R,23S,24E,30S)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone is CO[C@H]1CC2CCCC(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC[C@H](C)/C=C(/C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C\C=CC=C1C.

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

The InChIKey is KSWXAFCECCRJNF-WBZYMDJKSA-N. The full InChI is InChI=1S/C49H77NO10/c1-31-15-10-9-11-16-33(3)45(57-7)29-38-17-14-19-44(59-38)47(54)48(55)50-24-13-12-18-39(50)49(56)60-43(36(6)27-37-21-22-40(51)46(28-37)58-8)23-20-32(2)26-35(5)42(53)30-41(52)34(4)25-31/h9-11,15-16,26,31-32,34,36-40,42-46,51,53H,12-14,17-25,27-30H2,1-8H3/b11-9?,15-10-,33-16?,35-26-/t31-,32+,34-,36-,37+,38?,39+,40-,42+,43+,44?,45+,46-/m1/s1.

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

(9S,12S,15S,16E,18S,21R,23S,24E,30S)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone has a molecular weight of 840.15 g/mol, XLogP of 7.81, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,12S,15S,16E,18S,21R,23S,24E,30S)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone is sourced from PubChem (CID 174099805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).