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

C50H77NO12 — CID 22829214

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

(12S,15R,16E,23S,24Z,26E,28E,30S,32S)-1,18-dihydroxy-12-[(2R)-1-[(3S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 22829214) has the molecular formula C50H77NO12 and a molecular weight of 884.16 g/mol. Its IUPAC name is (12S,15R,16E,23S,24Z,26E,28E,30S,32S)-1,18-dihydroxy-12-[(2R)-1-[(3S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (12S,15R,16E,23S,24Z,26E,28E,30S,32S)-1,18-dihydroxy-12-[(2R)-1-[(3S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 22829214
• Molecular Formula: C50H77NO12
• Molecular Weight: 884.16 g/mol
• Exact Mass: 883.54
• IUPAC Name: (12S,15R,16E,23S,24Z,26E,28E,30S,32S)-1,18-dihydroxy-12-[(2R)-1-[(3S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: CO[C@H]1C[C@@H]2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)CC2CCC(O)[C@@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)C(O)CC(=O)C(C)C[C@H](C)/C=C/C=C\C=C\1C
• InChI: InChI=1S/C50H77NO12/c1-30-15-11-10-12-16-31(2)44(60-8)27-38-20-18-36(7)50(59,63-38)47(56)48(57)51-22-14-13-17-39(51)49(58)62-45(35(6)25-37-19-21-40(52)46(26-37)61-9)29-43(55)34(5)24-33(4)42(54)28-41(53)32(3)23-30/h10-12,15-16,24,30,32,34-40,42,44-46,52,54,59H,13-14,17-23,25-29H2,1-9H3/b12-10-,15-11+,31-16+,33-24-/t30-,32?,34-,35-,36?,37?,38+,39?,40?,42?,44+,45+,46+,50?/m1/s1
• InChIKey: SRIDGLJAFSFWOP-VOYMXCSXSA-N
• XLogP: 6.56
• TPSA: 186.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.16
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of (12S,15R,16E,23S,24Z,26E,28E,30S,32S)-1,18-dihydroxy-12-[(2R)-1-[(3S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 22829214) is (12S,15R,16E,23S,24Z,26E,28E,30S,32S)-1,18-dihydroxy-12-[(2R)-1-[(3S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

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

The canonical SMILES for (12S,15R,16E,23S,24Z,26E,28E,30S,32S)-1,18-dihydroxy-12-[(2R)-1-[(3S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is CO[C@H]1C[C@@H]2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)CC2CCC(O)[C@@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)C(O)CC(=O)C(C)C[C@H](C)/C=C/C=C\C=C\1C.

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

The InChIKey is SRIDGLJAFSFWOP-VOYMXCSXSA-N. The full InChI is InChI=1S/C50H77NO12/c1-30-15-11-10-12-16-31(2)44(60-8)27-38-20-18-36(7)50(59,63-38)47(56)48(57)51-22-14-13-17-39(51)49(58)62-45(35(6)25-37-19-21-40(52)46(26-37)61-9)29-43(55)34(5)24-33(4)42(54)28-41(53)32(3)23-30/h10-12,15-16,24,30,32,34-40,42,44-46,52,54,59H,13-14,17-23,25-29H2,1-9H3/b12-10-,15-11+,31-16+,33-24-/t30-,32?,34-,35-,36?,37?,38+,39?,40?,42?,44+,45+,46+,50?/m1/s1.

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

(12S,15R,16E,23S,24Z,26E,28E,30S,32S)-1,18-dihydroxy-12-[(2R)-1-[(3S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 884.16 g/mol, XLogP of 6.56, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,15R,16E,23S,24Z,26E,28E,30S,32S)-1,18-dihydroxy-12-[(2R)-1-[(3S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 22829214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).