[6-[(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate

C33H44ClN3O11 — CID 89354898

About [6-[(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate

[6-[(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate (PubChem CID 89354898) has the molecular formula C33H44ClN3O11 and a molecular weight of 694.18 g/mol. Its IUPAC name is [6-[(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate.

Molecular Properties

• Compound Name: [6-[(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
• PubChem CID: 89354898
• Molecular Formula: C33H44ClN3O11
• Molecular Weight: 694.18 g/mol
• Exact Mass: 693.27
• IUPAC Name: [6-[(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
• SMILES: COc1cc2cc(c1Cl)N(C1OC(CO)C(OC(N)=O)C(O)C1O)C(=O)CC[C@]1(C)O[C@H]1[C@H](C)C1CC(C/C=C/C=C(\C)C2)NC(=O)O1
• InChI: InChI=1S/C33H44ClN3O11/c1-16-7-5-6-8-19-14-21(46-32(43)36-19)17(2)29-33(3,48-29)10-9-24(39)37(20-12-18(11-16)13-22(44-4)25(20)34)30-27(41)26(40)28(47-31(35)42)23(15-38)45-30/h5-7,12-13,17,19,21,23,26-30,38,40-41H,8-11,14-15H2,1-4H3,(H2,35,42)(H,36,43)/b6-5+,16-7+/t17-,19?,21?,23?,26?,27?,28?,29+,30?,33+/m1/s1
• InChIKey: ZBEKDVNJAKCBKP-UMNLLDPXSA-N
• XLogP: 2.47
• TPSA: 202.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.18
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate?

The IUPAC name of [6-[(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate (CID 89354898) is [6-[(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate.

What is the SMILES notation for [6-[(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate?

The canonical SMILES for [6-[(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate is COc1cc2cc(c1Cl)N(C1OC(CO)C(OC(N)=O)C(O)C1O)C(=O)CC[C@]1(C)O[C@H]1[C@H](C)C1CC(C/C=C/C=C(\C)C2)NC(=O)O1.

What is the InChIKey of [6-[(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate?

The InChIKey is ZBEKDVNJAKCBKP-UMNLLDPXSA-N. The full InChI is InChI=1S/C33H44ClN3O11/c1-16-7-5-6-8-19-14-21(46-32(43)36-19)17(2)29-33(3,48-29)10-9-24(39)37(20-12-18(11-16)13-22(44-4)25(20)34)30-27(41)26(40)28(47-31(35)42)23(15-38)45-30/h5-7,12-13,17,19,21,23,26-30,38,40-41H,8-11,14-15H2,1-4H3,(H2,35,42)(H,36,43)/b6-5+,16-7+/t17-,19?,21?,23?,26?,27?,28?,29+,30?,33+/m1/s1.

What are the key properties of [6-[(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate?

[6-[(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate has a molecular weight of 694.18 g/mol, XLogP of 2.47, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(2R,3S,5S,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate is sourced from PubChem (CID 89354898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).