[(1S,2R,3S,5S,6R,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,8,15-trimethyl-7,22-dioxo-4,23-dioxa-8,21-diazatetracyclo[18.3.1.19,13.03,5]pentacosa-9,11,13(25),15,17-pentaen-6-yl] butanoate

C30H39ClN2O9 — CID 16756808

About [(1S,2R,3S,5S,6R,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,8,15-trimethyl-7,22-dioxo-4,23-dioxa-8,21-diazatetracyclo[18.3.1.19,13.03,5]pentacosa-9,11,13(25),15,17-pentaen-6-yl] butanoate

[(1S,2R,3S,5S,6R,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,8,15-trimethyl-7,22-dioxo-4,23-dioxa-8,21-diazatetracyclo[18.3.1.19,13.03,5]pentacosa-9,11,13(25),15,17-pentaen-6-yl] butanoate (PubChem CID 16756808) has the molecular formula C30H39ClN2O9 and a molecular weight of 607.10 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6R,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,8,15-trimethyl-7,22-dioxo-4,23-dioxa-8,21-diazatetracyclo[18.3.1.19,13.03,5]pentacosa-9,11,13(25),15,17-pentaen-6-yl] butanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6R,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,8,15-trimethyl-7,22-dioxo-4,23-dioxa-8,21-diazatetracyclo[18.3.1.19,13.03,5]pentacosa-9,11,13(25),15,17-pentaen-6-yl] butanoate
• PubChem CID: 16756808
• Molecular Formula: C30H39ClN2O9
• Molecular Weight: 607.10 g/mol
• Exact Mass: 606.23
• IUPAC Name: [(1S,2R,3S,5S,6R,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,8,15-trimethyl-7,22-dioxo-4,23-dioxa-8,21-diazatetracyclo[18.3.1.19,13.03,5]pentacosa-9,11,13(25),15,17-pentaen-6-yl] butanoate
• SMILES: CCCC(=O)O[C@H]1C(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@H]21
• InChI: InChI=1S/C30H39ClN2O9/c1-7-9-23(34)41-27-26-25(42-26)17(3)21-15-30(37,32-29(36)40-21)22(39-6)11-8-10-16(2)12-18-13-19(33(4)28(27)35)24(31)20(14-18)38-5/h8,10-11,13-14,17,21-22,25-27,37H,7,9,12,15H2,1-6H3,(H,32,36)/b11-8+,16-10+/t17-,21+,22-,25+,26+,27-,30+/m1/s1
• InChIKey: ZQUOVJCNSNQFTC-ZZJAUBDTSA-N
• XLogP: 3.69
• TPSA: 136.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.10
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6R,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,8,15-trimethyl-7,22-dioxo-4,23-dioxa-8,21-diazatetracyclo[18.3.1.19,13.03,5]pentacosa-9,11,13(25),15,17-pentaen-6-yl] butanoate?

The IUPAC name of [(1S,2R,3S,5S,6R,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,8,15-trimethyl-7,22-dioxo-4,23-dioxa-8,21-diazatetracyclo[18.3.1.19,13.03,5]pentacosa-9,11,13(25),15,17-pentaen-6-yl] butanoate (CID 16756808) is [(1S,2R,3S,5S,6R,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,8,15-trimethyl-7,22-dioxo-4,23-dioxa-8,21-diazatetracyclo[18.3.1.19,13.03,5]pentacosa-9,11,13(25),15,17-pentaen-6-yl] butanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6R,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,8,15-trimethyl-7,22-dioxo-4,23-dioxa-8,21-diazatetracyclo[18.3.1.19,13.03,5]pentacosa-9,11,13(25),15,17-pentaen-6-yl] butanoate?

The canonical SMILES for [(1S,2R,3S,5S,6R,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,8,15-trimethyl-7,22-dioxo-4,23-dioxa-8,21-diazatetracyclo[18.3.1.19,13.03,5]pentacosa-9,11,13(25),15,17-pentaen-6-yl] butanoate is CCCC(=O)O[C@H]1C(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@H]21.

What is the InChIKey of [(1S,2R,3S,5S,6R,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,8,15-trimethyl-7,22-dioxo-4,23-dioxa-8,21-diazatetracyclo[18.3.1.19,13.03,5]pentacosa-9,11,13(25),15,17-pentaen-6-yl] butanoate?

The InChIKey is ZQUOVJCNSNQFTC-ZZJAUBDTSA-N. The full InChI is InChI=1S/C30H39ClN2O9/c1-7-9-23(34)41-27-26-25(42-26)17(3)21-15-30(37,32-29(36)40-21)22(39-6)11-8-10-16(2)12-18-13-19(33(4)28(27)35)24(31)20(14-18)38-5/h8,10-11,13-14,17,21-22,25-27,37H,7,9,12,15H2,1-6H3,(H,32,36)/b11-8+,16-10+/t17-,21+,22-,25+,26+,27-,30+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6R,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,8,15-trimethyl-7,22-dioxo-4,23-dioxa-8,21-diazatetracyclo[18.3.1.19,13.03,5]pentacosa-9,11,13(25),15,17-pentaen-6-yl] butanoate?

[(1S,2R,3S,5S,6R,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,8,15-trimethyl-7,22-dioxo-4,23-dioxa-8,21-diazatetracyclo[18.3.1.19,13.03,5]pentacosa-9,11,13(25),15,17-pentaen-6-yl] butanoate has a molecular weight of 607.10 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6R,15E,17E,19R,20S)-10-chloro-20-hydroxy-11,19-dimethoxy-2,8,15-trimethyl-7,22-dioxo-4,23-dioxa-8,21-diazatetracyclo[18.3.1.19,13.03,5]pentacosa-9,11,13(25),15,17-pentaen-6-yl] butanoate is sourced from PubChem (CID 16756808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).