(2S,9S,12R,20R,21R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,24,26-hexaene-3,10-dione

C43H55NO11 — CID 155817657

IUPAC(2S,9S,12R,20R,21R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,24,26-hexaene-3,10-dione
SMILESCOc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OC[C@@H](O)[C@H](O)COc3cccc2c3)cc1OC
InChIInChI=1S/C43H55NO11/c1-49-36-19-17-27(21-37(36)50-2)16-18-35-29-13-10-14-31(22-29)53-25-33(45)34(46)26-54-39-24-30(23-38(51-3)41(39)52-4)40(28-11-6-5-7-12-28)42(47)44-20-9-8-15-32(44)43(48)55-35/h10,13-14,17,19,21-24,28,32-35,40,45-46H,5-9,11-12,15-16,18,20,25-26H2,1-4H3/t32-,33+,34+,35+,40-/m0/s1
InChIKeyKMMZNLFAOHLXKG-NXKLTUDVSA-N
MW761.91 g/mol
LogP6.18
Rot. Bonds8

About (2S,9S,12R,20R,21R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,24,26-hexaene-3,10-dione

(2S,9S,12R,20R,21R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,24,26-hexaene-3,10-dione (PubChem CID 155817657) has the molecular formula C43H55NO11 and a molecular weight of 761.91 g/mol. Its IUPAC name is (2S,9S,12R,20R,21R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,24,26-hexaene-3,10-dione.

Molecular Properties

Compound Name(2S,9S,12R,20R,21R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,24,26-hexaene-3,10-dione
PubChem CID155817657
Molecular FormulaC43H55NO11
Molecular Weight761.91 g/mol
Exact Mass761.38
IUPAC Name(2S,9S,12R,20R,21R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,24,26-hexaene-3,10-dione
SMILESCOc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OC[C@@H](O)[C@H](O)COc3cccc2c3)cc1OC
InChIInChI=1S/C43H55NO11/c1-49-36-19-17-27(21-37(36)50-2)16-18-35-29-13-10-14-31(22-29)53-25-33(45)34(46)26-54-39-24-30(23-38(51-3)41(39)52-4)40(28-11-6-5-7-12-28)42(47)44-20-9-8-15-32(44)43(48)55-35/h10,13-14,17,19,21-24,28,32-35,40,45-46H,5-9,11-12,15-16,18,20,25-26H2,1-4H3/t32-,33+,34+,35+,40-/m0/s1
InChIKeyKMMZNLFAOHLXKG-NXKLTUDVSA-N
XLogP6.18
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.91
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S,9S,12R,20R,21R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,24,26-hexaene-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,9S,12R,20R,21R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,24,26-hexaene-3,10-dione?
The IUPAC name of (2S,9S,12R,20R,21R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,24,26-hexaene-3,10-dione (CID 155817657) is (2S,9S,12R,20R,21R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,24,26-hexaene-3,10-dione.
What is the SMILES notation for (2S,9S,12R,20R,21R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,24,26-hexaene-3,10-dione?
The canonical SMILES for (2S,9S,12R,20R,21R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,24,26-hexaene-3,10-dione is COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OC[C@@H](O)[C@H](O)COc3cccc2c3)cc1OC.
What is the InChIKey of (2S,9S,12R,20R,21R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,24,26-hexaene-3,10-dione?
The InChIKey is KMMZNLFAOHLXKG-NXKLTUDVSA-N. The full InChI is InChI=1S/C43H55NO11/c1-49-36-19-17-27(21-37(36)50-2)16-18-35-29-13-10-14-31(22-29)53-25-33(45)34(46)26-54-39-24-30(23-38(51-3)41(39)52-4)40(28-11-6-5-7-12-28)42(47)44-20-9-8-15-32(44)43(48)55-35/h10,13-14,17,19,21-24,28,32-35,40,45-46H,5-9,11-12,15-16,18,20,25-26H2,1-4H3/t32-,33+,34+,35+,40-/m0/s1.
What are the key properties of (2S,9S,12R,20R,21R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,24,26-hexaene-3,10-dione?
(2S,9S,12R,20R,21R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,24,26-hexaene-3,10-dione has a molecular weight of 761.91 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S,12R,20R,21R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,24,26-hexaene-3,10-dione is sourced from PubChem (CID 155817657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).