(1S,9S,12S,14E,16S,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-28-methoxy-15,19,21,27,33-pentamethyl-18-methylidene-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraene-3,10-dione

C47H75NO8 — CID 121425925

About (1S,9S,12S,14E,16S,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-28-methoxy-15,19,21,27,33-pentamethyl-18-methylidene-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraene-3,10-dione

(1S,9S,12S,14E,16S,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-28-methoxy-15,19,21,27,33-pentamethyl-18-methylidene-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraene-3,10-dione (PubChem CID 121425925) has the molecular formula C47H75NO8 and a molecular weight of 782.12 g/mol. Its IUPAC name is (1S,9S,12S,14E,16S,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-28-methoxy-15,19,21,27,33-pentamethyl-18-methylidene-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraene-3,10-dione.

Molecular Properties

• Compound Name: (1S,9S,12S,14E,16S,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-28-methoxy-15,19,21,27,33-pentamethyl-18-methylidene-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraene-3,10-dione
• PubChem CID: 121425925
• Molecular Formula: C47H75NO8
• Molecular Weight: 782.12 g/mol
• Exact Mass: 781.55
• IUPAC Name: (1S,9S,12S,14E,16S,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-28-methoxy-15,19,21,27,33-pentamethyl-18-methylidene-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraene-3,10-dione
• SMILES: C=C1C[C@H](O)/C(C)=C\C[C@@H]([C@H](C)CC2CCC(O)CC2)OC(=O)[C@@H]2CCCCN2C(=O)C[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C\C=C/C=C\[C@@H](C)C[C@H]1C
• InChI: InChI=1S/C47H75NO8/c1-31-14-10-9-11-15-33(3)44(54-8)29-40-23-18-37(7)47(53,56-40)30-45(51)48-25-13-12-16-41(48)46(52)55-43(36(6)27-38-19-21-39(49)22-20-38)24-17-32(2)42(50)28-35(5)34(4)26-31/h9-11,14-15,17,31,34,36-44,49-50,53H,5,12-13,16,18-30H2,1-4,6-8H3/b11-9-,14-10-,32-17-,33-15-/t31-,34-,36-,37-,38?,39?,40+,41+,42+,43+,44+,47+/m1/s1
• InChIKey: MHFIVGYOQFTGLL-WZMBJSLOSA-N
• XLogP: 8.53
• TPSA: 125.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.12
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,9S,12S,14E,16S,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-28-methoxy-15,19,21,27,33-pentamethyl-18-methylidene-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraene-3,10-dione?

The IUPAC name of (1S,9S,12S,14E,16S,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-28-methoxy-15,19,21,27,33-pentamethyl-18-methylidene-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraene-3,10-dione (CID 121425925) is (1S,9S,12S,14E,16S,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-28-methoxy-15,19,21,27,33-pentamethyl-18-methylidene-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraene-3,10-dione.

What is the SMILES notation for (1S,9S,12S,14E,16S,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-28-methoxy-15,19,21,27,33-pentamethyl-18-methylidene-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraene-3,10-dione?

The canonical SMILES for (1S,9S,12S,14E,16S,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-28-methoxy-15,19,21,27,33-pentamethyl-18-methylidene-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraene-3,10-dione is C=C1C[C@H](O)/C(C)=C\C[C@@H]([C@H](C)CC2CCC(O)CC2)OC(=O)[C@@H]2CCCCN2C(=O)C[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C\C=C/C=C\[C@@H](C)C[C@H]1C.

What is the InChIKey of (1S,9S,12S,14E,16S,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-28-methoxy-15,19,21,27,33-pentamethyl-18-methylidene-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraene-3,10-dione?

The InChIKey is MHFIVGYOQFTGLL-WZMBJSLOSA-N. The full InChI is InChI=1S/C47H75NO8/c1-31-14-10-9-11-15-33(3)44(54-8)29-40-23-18-37(7)47(53,56-40)30-45(51)48-25-13-12-16-41(48)46(52)55-43(36(6)27-38-19-21-39(49)22-20-38)24-17-32(2)42(50)28-35(5)34(4)26-31/h9-11,14-15,17,31,34,36-44,49-50,53H,5,12-13,16,18-30H2,1-4,6-8H3/b11-9-,14-10-,32-17-,33-15-/t31-,34-,36-,37-,38?,39?,40+,41+,42+,43+,44+,47+/m1/s1.

What are the key properties of (1S,9S,12S,14E,16S,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-28-methoxy-15,19,21,27,33-pentamethyl-18-methylidene-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraene-3,10-dione?

(1S,9S,12S,14E,16S,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-28-methoxy-15,19,21,27,33-pentamethyl-18-methylidene-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraene-3,10-dione has a molecular weight of 782.12 g/mol, XLogP of 8.53, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,12S,14E,16S,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-28-methoxy-15,19,21,27,33-pentamethyl-18-methylidene-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraene-3,10-dione is sourced from PubChem (CID 121425925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).