(1R,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-17,25-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

C44H71NO10 — CID 59083217

About (1R,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-17,25-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

(1R,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-17,25-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 59083217) has the molecular formula C44H71NO10 and a molecular weight of 774.05 g/mol. Its IUPAC name is (1R,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-17,25-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: (1R,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-17,25-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• PubChem CID: 59083217
• Molecular Formula: C44H71NO10
• Molecular Weight: 774.05 g/mol
• Exact Mass: 773.51
• IUPAC Name: (1R,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-17,25-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• SMILES: CC[C@H]1C[C@@H](C)[C@@]2(O)O[C@@H]1[C@@H](C)C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]1CC[C@@H](O)[C@H](OC)C1)OC(=O)C1CCCCN1C(=O)C2=O
• InChI: InChI=1S/C44H71NO10/c1-10-32-20-26(4)18-25(3)19-27(5)40-33(11-2)22-29(7)44(52,55-40)41(49)42(50)45-17-13-12-14-34(45)43(51)54-39(30(8)36(47)24-37(32)48)28(6)21-31-15-16-35(46)38(23-31)53-9/h20-21,25,27,29-36,38-40,46-47,52H,10-19,22-24H2,1-9H3/b26-20+,28-21+/t25-,27-,29+,30+,31-,32+,33-,34?,35+,36-,38+,39+,40+,44+/m0/s1
• InChIKey: HBSNDIMGFWOJBN-XCIFYPOQSA-N
• XLogP: 6.11
• TPSA: 159.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.05
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
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 (1R,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-17,25-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The IUPAC name of (1R,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-17,25-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 59083217) is (1R,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-17,25-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

What is the SMILES notation for (1R,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-17,25-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The canonical SMILES for (1R,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-17,25-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is CC[C@H]1C[C@@H](C)[C@@]2(O)O[C@@H]1[C@@H](C)C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]1CC[C@@H](O)[C@H](OC)C1)OC(=O)C1CCCCN1C(=O)C2=O.

What is the InChIKey of (1R,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-17,25-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The InChIKey is HBSNDIMGFWOJBN-XCIFYPOQSA-N. The full InChI is InChI=1S/C44H71NO10/c1-10-32-20-26(4)18-25(3)19-27(5)40-33(11-2)22-29(7)44(52,55-40)41(49)42(50)45-17-13-12-14-34(45)43(51)54-39(30(8)36(47)24-37(32)48)28(6)21-31-15-16-35(46)38(23-31)53-9/h20-21,25,27,29-36,38-40,46-47,52H,10-19,22-24H2,1-9H3/b26-20+,28-21+/t25-,27-,29+,30+,31-,32+,33-,34?,35+,36-,38+,39+,40+,44+/m0/s1.

What are the key properties of (1R,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-17,25-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

(1R,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-17,25-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 774.05 g/mol, XLogP of 6.11, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-17,25-diethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 59083217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).