(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-19-(phenylmethoxymethyl)-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-11-one

C31H31BrO9 — CID 176737242

IUPAC(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-19-(phenylmethoxymethyl)-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-11-one
SMILESCOc1c2c(c(O)c3c4c(c(C)cc13)C1OC3(COCc5ccccc5)OC1[C@@](OC)(O4)[C@@]3(O)CBr)C(=O)CCC2
InChIInChI=1S/C31H31BrO9/c1-16-12-19-23(24(34)22-18(25(19)36-2)10-7-11-20(22)33)26-21(16)27-28-31(37-3,40-26)29(35,14-32)30(39-27,41-28)15-38-13-17-8-5-4-6-9-17/h4-6,8-9,12,27-28,34-35H,7,10-11,13-15H2,1-3H3/t27?,28?,29-,30?,31-/m1/s1
InChIKeyITBUNNJSKQYHFC-HOPQWXDLSA-N
MW627.48 g/mol
LogP4.63
Rot. Bonds7

About (17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-19-(phenylmethoxymethyl)-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-11-one

(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-19-(phenylmethoxymethyl)-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-11-one (PubChem CID 176737242) has the molecular formula C31H31BrO9 and a molecular weight of 627.48 g/mol. Its IUPAC name is (17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-19-(phenylmethoxymethyl)-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-11-one.

Molecular Properties

Compound Name(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-19-(phenylmethoxymethyl)-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-11-one
PubChem CID176737242
Molecular FormulaC31H31BrO9
Molecular Weight627.48 g/mol
Exact Mass626.12
IUPAC Name(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-19-(phenylmethoxymethyl)-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-11-one
SMILESCOc1c2c(c(O)c3c4c(c(C)cc13)C1OC3(COCc5ccccc5)OC1[C@@](OC)(O4)[C@@]3(O)CBr)C(=O)CCC2
InChIInChI=1S/C31H31BrO9/c1-16-12-19-23(24(34)22-18(25(19)36-2)10-7-11-20(22)33)26-21(16)27-28-31(37-3,40-26)29(35,14-32)30(39-27,41-28)15-38-13-17-8-5-4-6-9-17/h4-6,8-9,12,27-28,34-35H,7,10-11,13-15H2,1-3H3/t27?,28?,29-,30?,31-/m1/s1
InChIKeyITBUNNJSKQYHFC-HOPQWXDLSA-N
XLogP4.63
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.48
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-19-(phenylmethoxymethyl)-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-19-(phenylmethoxymethyl)-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-11-one?
The IUPAC name of (17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-19-(phenylmethoxymethyl)-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-11-one (CID 176737242) is (17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-19-(phenylmethoxymethyl)-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-11-one.
What is the SMILES notation for (17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-19-(phenylmethoxymethyl)-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-11-one?
The canonical SMILES for (17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-19-(phenylmethoxymethyl)-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-11-one is COc1c2c(c(O)c3c4c(c(C)cc13)C1OC3(COCc5ccccc5)OC1[C@@](OC)(O4)[C@@]3(O)CBr)C(=O)CCC2.
What is the InChIKey of (17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-19-(phenylmethoxymethyl)-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-11-one?
The InChIKey is ITBUNNJSKQYHFC-HOPQWXDLSA-N. The full InChI is InChI=1S/C31H31BrO9/c1-16-12-19-23(24(34)22-18(25(19)36-2)10-7-11-20(22)33)26-21(16)27-28-31(37-3,40-26)29(35,14-32)30(39-27,41-28)15-38-13-17-8-5-4-6-9-17/h4-6,8-9,12,27-28,34-35H,7,10-11,13-15H2,1-3H3/t27?,28?,29-,30?,31-/m1/s1.
What are the key properties of (17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-19-(phenylmethoxymethyl)-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-11-one?
(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-19-(phenylmethoxymethyl)-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-11-one has a molecular weight of 627.48 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-19-(phenylmethoxymethyl)-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-11-one is sourced from PubChem (CID 176737242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).