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

C53H83NO14 — CID 123703586

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

(1R,9S,15E,18R,21R,23R,30R,35R)-1,18-dihydroxy-12-[1-[(1S,3R,4S)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 123703586) has the molecular formula C53H83NO14 and a molecular weight of 958.24 g/mol. Its IUPAC name is (1R,9S,15E,18R,21R,23R,30R,35R)-1,18-dihydroxy-12-[1-[(1S,3R,4S)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (1R,9S,15E,18R,21R,23R,30R,35R)-1,18-dihydroxy-12-[1-[(1S,3R,4S)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 123703586
• Molecular Formula: C53H83NO14
• Molecular Weight: 958.24 g/mol
• Exact Mass: 957.58
• IUPAC Name: (1R,9S,15E,18R,21R,23R,30R,35R)-1,18-dihydroxy-12-[1-[(1S,3R,4S)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: COC1C(=O)[C@H](C)C[C@@H](C)C=CC=CC=C(C)[C@H](OC)CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(C(C)C[C@@H]2CC[C@H](OCCO)[C@H](OC)C2)CC(=O)/C(C)=C\C(C)[C@H]1O
• InChI: InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,35-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11?,16-12?,33-17?,34-27-/t32-,35?,36+,37?,38+,39-,40?,41-,43-,44+,45?,46+,48+,49?,53+/m0/s1
• InChIKey: SXIBUDLORNYMST-WGJHHUFTSA-N
• XLogP: 6.20
• TPSA: 204.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.24
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,9S,15E,18R,21R,23R,30R,35R)-1,18-dihydroxy-12-[1-[(1S,3R,4S)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (CID 123703586) is (1R,9S,15E,18R,21R,23R,30R,35R)-1,18-dihydroxy-12-[1-[(1S,3R,4S)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

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

The canonical SMILES for (1R,9S,15E,18R,21R,23R,30R,35R)-1,18-dihydroxy-12-[1-[(1S,3R,4S)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is COC1C(=O)[C@H](C)C[C@@H](C)C=CC=CC=C(C)[C@H](OC)CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(C(C)C[C@@H]2CC[C@H](OCCO)[C@H](OC)C2)CC(=O)/C(C)=C\C(C)[C@H]1O.

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

The InChIKey is SXIBUDLORNYMST-WGJHHUFTSA-N. The full InChI is InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,35-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11?,16-12?,33-17?,34-27-/t32-,35?,36+,37?,38+,39-,40?,41-,43-,44+,45?,46+,48+,49?,53+/m0/s1.

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

(1R,9S,15E,18R,21R,23R,30R,35R)-1,18-dihydroxy-12-[1-[(1S,3R,4S)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 958.24 g/mol, XLogP of 6.20, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,15E,18R,21R,23R,30R,35R)-1,18-dihydroxy-12-[1-[(1S,3R,4S)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 123703586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).