12-[1-(1-chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

About 12-[1-(1-chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

12-[1-(1-chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 57007881) has the molecular formula C44H68ClNO11 and a molecular weight of 822.48 g/mol. Its IUPAC name is 12-[1-(1-chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

Compound Name	12-[1-(1-chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
PubChem CID	57007881
Molecular Formula	C44H68ClNO11
Molecular Weight	822.48 g/mol
Exact Mass	821.45
IUPAC Name	12-[1-(1-chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
SMILES	C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3(Cl)CCCC(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
InChI	InChI=1S/C44H68ClNO11/c1-10-14-31-20-26(2)19-27(3)21-36(54-8)39-37(55-9)22-29(5)44(52,57-39)40(49)41(50)46-18-12-11-16-33(46)42(51)56-38(30(6)34(47)23-35(31)48)28(4)24-43(45)17-13-15-32(25-43)53-7/h10,20,24,27,29-34,36-39,47,52H,1,11-19,21-23,25H2,2-9H3
InChIKey	MEDIOBURRLXWDW-UHFFFAOYSA-N
XLogP	6.03
TPSA	158.13 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	7
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.48
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 12-[1-(1-chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The IUPAC name of 12-[1-(1-chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 57007881) is 12-[1-(1-chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

What is the SMILES notation for 12-[1-(1-chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The canonical SMILES for 12-[1-(1-chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3(Cl)CCCC(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of 12-[1-(1-chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The InChIKey is MEDIOBURRLXWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68ClNO11/c1-10-14-31-20-26(2)19-27(3)21-36(54-8)39-37(55-9)22-29(5)44(52,57-39)40(49)41(50)46-18-12-11-16-33(46)42(51)56-38(30(6)34(47)23-35(31)48)28(4)24-43(45)17-13-15-32(25-43)53-7/h10,20,24,27,29-34,36-39,47,52H,1,11-19,21-23,25H2,2-9H3.

What are the key properties of 12-[1-(1-chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

12-[1-(1-chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 822.48 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-(1-chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 57007881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).