(1S,5S,8S,9R,10S,13R,14E,17S,19S,20R,21S,23R)-8-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-4-ethyl-1,10-dihydroxy-19,21-dimethoxy-5,9,15,17,23-pentamethyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-ene-3,6,12-trione

C42H69NO11 — CID 155525572

About (1S,5S,8S,9R,10S,13R,14E,17S,19S,20R,21S,23R)-8-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-4-ethyl-1,10-dihydroxy-19,21-dimethoxy-5,9,15,17,23-pentamethyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-ene-3,6,12-trione

(1S,5S,8S,9R,10S,13R,14E,17S,19S,20R,21S,23R)-8-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-4-ethyl-1,10-dihydroxy-19,21-dimethoxy-5,9,15,17,23-pentamethyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-ene-3,6,12-trione (PubChem CID 155525572) has the molecular formula C42H69NO11 and a molecular weight of 764.01 g/mol. Its IUPAC name is (1S,5S,8S,9R,10S,13R,14E,17S,19S,20R,21S,23R)-8-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-4-ethyl-1,10-dihydroxy-19,21-dimethoxy-5,9,15,17,23-pentamethyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-ene-3,6,12-trione.

Molecular Properties

• Compound Name: (1S,5S,8S,9R,10S,13R,14E,17S,19S,20R,21S,23R)-8-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-4-ethyl-1,10-dihydroxy-19,21-dimethoxy-5,9,15,17,23-pentamethyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-ene-3,6,12-trione
• PubChem CID: 155525572
• Molecular Formula: C42H69NO11
• Molecular Weight: 764.01 g/mol
• Exact Mass: 763.49
• IUPAC Name: (1S,5S,8S,9R,10S,13R,14E,17S,19S,20R,21S,23R)-8-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-4-ethyl-1,10-dihydroxy-19,21-dimethoxy-5,9,15,17,23-pentamethyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-ene-3,6,12-trione
• SMILES: C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(CC(=O)N(CC)[C@@H](C)C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](O)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
• InChI: InChI=1S/C42H69NO11/c1-11-13-31-17-24(3)16-25(4)18-36(51-9)40-37(52-10)20-27(6)42(50,54-40)23-38(48)43(12-2)29(8)41(49)53-39(28(7)33(45)22-34(31)46)26(5)19-30-14-15-32(44)35(47)21-30/h11,17,19,25,27-33,35-37,39-40,44-45,47,50H,1,12-16,18,20-23H2,2-10H3/b24-17+,26-19+/t25-,27+,28+,29-,30-,31+,32+,33-,35+,36-,37-,39+,40+,42-/m0/s1
• InChIKey: KUAUFWFYKRUFIE-SDHAVDBWSA-N
• XLogP: 4.66
• TPSA: 172.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.01
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8S,9R,10S,13R,14E,17S,19S,20R,21S,23R)-8-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-4-ethyl-1,10-dihydroxy-19,21-dimethoxy-5,9,15,17,23-pentamethyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-ene-3,6,12-trione?

The IUPAC name of (1S,5S,8S,9R,10S,13R,14E,17S,19S,20R,21S,23R)-8-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-4-ethyl-1,10-dihydroxy-19,21-dimethoxy-5,9,15,17,23-pentamethyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-ene-3,6,12-trione (CID 155525572) is (1S,5S,8S,9R,10S,13R,14E,17S,19S,20R,21S,23R)-8-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-4-ethyl-1,10-dihydroxy-19,21-dimethoxy-5,9,15,17,23-pentamethyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-ene-3,6,12-trione.

What is the SMILES notation for (1S,5S,8S,9R,10S,13R,14E,17S,19S,20R,21S,23R)-8-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-4-ethyl-1,10-dihydroxy-19,21-dimethoxy-5,9,15,17,23-pentamethyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-ene-3,6,12-trione?

The canonical SMILES for (1S,5S,8S,9R,10S,13R,14E,17S,19S,20R,21S,23R)-8-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-4-ethyl-1,10-dihydroxy-19,21-dimethoxy-5,9,15,17,23-pentamethyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-ene-3,6,12-trione is C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(CC(=O)N(CC)[C@@H](C)C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](O)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.

What is the InChIKey of (1S,5S,8S,9R,10S,13R,14E,17S,19S,20R,21S,23R)-8-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-4-ethyl-1,10-dihydroxy-19,21-dimethoxy-5,9,15,17,23-pentamethyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-ene-3,6,12-trione?

The InChIKey is KUAUFWFYKRUFIE-SDHAVDBWSA-N. The full InChI is InChI=1S/C42H69NO11/c1-11-13-31-17-24(3)16-25(4)18-36(51-9)40-37(52-10)20-27(6)42(50,54-40)23-38(48)43(12-2)29(8)41(49)53-39(28(7)33(45)22-34(31)46)26(5)19-30-14-15-32(44)35(47)21-30/h11,17,19,25,27-33,35-37,39-40,44-45,47,50H,1,12-16,18,20-23H2,2-10H3/b24-17+,26-19+/t25-,27+,28+,29-,30-,31+,32+,33-,35+,36-,37-,39+,40+,42-/m0/s1.

What are the key properties of (1S,5S,8S,9R,10S,13R,14E,17S,19S,20R,21S,23R)-8-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-4-ethyl-1,10-dihydroxy-19,21-dimethoxy-5,9,15,17,23-pentamethyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-ene-3,6,12-trione?

(1S,5S,8S,9R,10S,13R,14E,17S,19S,20R,21S,23R)-8-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-4-ethyl-1,10-dihydroxy-19,21-dimethoxy-5,9,15,17,23-pentamethyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-ene-3,6,12-trione has a molecular weight of 764.01 g/mol, XLogP of 4.66, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,8S,9R,10S,13R,14E,17S,19S,20R,21S,23R)-8-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-4-ethyl-1,10-dihydroxy-19,21-dimethoxy-5,9,15,17,23-pentamethyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-ene-3,6,12-trione is sourced from PubChem (CID 155525572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).