[(1R,2R,3R,5R,6S,16E,18E,20R,21S)-11-chloro-12,20,21-trimethoxy-2,9,16-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-6-yl] 2-methylpropanoate

About [(1R,2R,3R,5R,6S,16E,18E,20R,21S)-11-chloro-12,20,21-trimethoxy-2,9,16-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-6-yl] 2-methylpropanoate

[(1R,2R,3R,5R,6S,16E,18E,20R,21S)-11-chloro-12,20,21-trimethoxy-2,9,16-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-6-yl] 2-methylpropanoate (PubChem CID 125154521) has the molecular formula C32H43ClN2O9 and a molecular weight of 635.15 g/mol. Its IUPAC name is [(1R,2R,3R,5R,6S,16E,18E,20R,21S)-11-chloro-12,20,21-trimethoxy-2,9,16-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-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name	[(1R,2R,3R,5R,6S,16E,18E,20R,21S)-11-chloro-12,20,21-trimethoxy-2,9,16-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-6-yl] 2-methylpropanoate
PubChem CID	125154521
Molecular Formula	C32H43ClN2O9
Molecular Weight	635.15 g/mol
Exact Mass	634.27
IUPAC Name	[(1R,2R,3R,5R,6S,16E,18E,20R,21S)-11-chloro-12,20,21-trimethoxy-2,9,16-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-6-yl] 2-methylpropanoate
SMILES	COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@H]1O[C@@H]1[C@H](C)[C@H]1C[C@@](OC)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChI	InChI=1S/C32H43ClN2O9/c1-17(2)30(37)42-23-15-26(36)35(5)21-13-20(14-22(39-6)27(21)33)12-18(3)10-9-11-25(40-7)32(41-8)16-24(43-31(38)34-32)19(4)28-29(23)44-28/h9-11,13-14,17,19,23-25,28-29H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10+/t19-,23+,24-,25-,28-,29-,32+/m1/s1
InChIKey	GDWCRDDFHNKUBG-KKYUKTJQSA-N
XLogP	4.59
TPSA	125.16 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.15
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5R,6S,16E,18E,20R,21S)-11-chloro-12,20,21-trimethoxy-2,9,16-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-6-yl] 2-methylpropanoate?

The IUPAC name of [(1R,2R,3R,5R,6S,16E,18E,20R,21S)-11-chloro-12,20,21-trimethoxy-2,9,16-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-6-yl] 2-methylpropanoate (CID 125154521) is [(1R,2R,3R,5R,6S,16E,18E,20R,21S)-11-chloro-12,20,21-trimethoxy-2,9,16-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-6-yl] 2-methylpropanoate.

What is the SMILES notation for [(1R,2R,3R,5R,6S,16E,18E,20R,21S)-11-chloro-12,20,21-trimethoxy-2,9,16-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-6-yl] 2-methylpropanoate?

The canonical SMILES for [(1R,2R,3R,5R,6S,16E,18E,20R,21S)-11-chloro-12,20,21-trimethoxy-2,9,16-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-6-yl] 2-methylpropanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@H]1O[C@@H]1[C@H](C)[C@H]1C[C@@](OC)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1R,2R,3R,5R,6S,16E,18E,20R,21S)-11-chloro-12,20,21-trimethoxy-2,9,16-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-6-yl] 2-methylpropanoate?

The InChIKey is GDWCRDDFHNKUBG-KKYUKTJQSA-N. The full InChI is InChI=1S/C32H43ClN2O9/c1-17(2)30(37)42-23-15-26(36)35(5)21-13-20(14-22(39-6)27(21)33)12-18(3)10-9-11-25(40-7)32(41-8)16-24(43-31(38)34-32)19(4)28-29(23)44-28/h9-11,13-14,17,19,23-25,28-29H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10+/t19-,23+,24-,25-,28-,29-,32+/m1/s1.

What are the key properties of [(1R,2R,3R,5R,6S,16E,18E,20R,21S)-11-chloro-12,20,21-trimethoxy-2,9,16-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-6-yl] 2-methylpropanoate?

[(1R,2R,3R,5R,6S,16E,18E,20R,21S)-11-chloro-12,20,21-trimethoxy-2,9,16-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-6-yl] 2-methylpropanoate has a molecular weight of 635.15 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,5R,6S,16E,18E,20R,21S)-11-chloro-12,20,21-trimethoxy-2,9,16-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-6-yl] 2-methylpropanoate is sourced from PubChem (CID 125154521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).