[(5R,6S,8R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate

C34H49NO10 — CID 25256033

IUPAC[(5R,6S,8R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate
SMILESCCN1CC2(COC)C(O)CC(OC)C34C5C[C@@]6(O)C(OCc7ccccc7)C5[C@@](OC(C)=O)(C(C(OC)C23)C14)C(O)[C@@H]6OC
InChIInChI=1S/C34H49NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)33-20-14-32(39)29(44-15-19-11-9-8-10-12-19)23(20)34(45-18(2)36,28(38)30(32)43-6)24(27(33)35)25(42-5)26(31)33/h8-12,20-30,37-39H,7,13-17H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30-,31?,32+,33?,34+/m0/s1
InChIKeyFVHNNDMHGOBCCJ-AZVFISEISA-N
MW631.76 g/mol
LogP1.01
Rot. Bonds10

About [(5R,6S,8R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate

[(5R,6S,8R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate (PubChem CID 25256033) has the molecular formula C34H49NO10 and a molecular weight of 631.76 g/mol. Its IUPAC name is [(5R,6S,8R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate.

Molecular Properties

Compound Name[(5R,6S,8R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate
PubChem CID25256033
Molecular FormulaC34H49NO10
Molecular Weight631.76 g/mol
Exact Mass631.34
IUPAC Name[(5R,6S,8R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate
SMILESCCN1CC2(COC)C(O)CC(OC)C34C5C[C@@]6(O)C(OCc7ccccc7)C5[C@@](OC(C)=O)(C(C(OC)C23)C14)C(O)[C@@H]6OC
InChIInChI=1S/C34H49NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)33-20-14-32(39)29(44-15-19-11-9-8-10-12-19)23(20)34(45-18(2)36,28(38)30(32)43-6)24(27(33)35)25(42-5)26(31)33/h8-12,20-30,37-39H,7,13-17H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30-,31?,32+,33?,34+/m0/s1
InChIKeyFVHNNDMHGOBCCJ-AZVFISEISA-N
XLogP1.01
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(5R,6S,8R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6S,8R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate?
The IUPAC name of [(5R,6S,8R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate (CID 25256033) is [(5R,6S,8R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate.
What is the SMILES notation for [(5R,6S,8R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate?
The canonical SMILES for [(5R,6S,8R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate is CCN1CC2(COC)C(O)CC(OC)C34C5C[C@@]6(O)C(OCc7ccccc7)C5[C@@](OC(C)=O)(C(C(OC)C23)C14)C(O)[C@@H]6OC.
What is the InChIKey of [(5R,6S,8R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate?
The InChIKey is FVHNNDMHGOBCCJ-AZVFISEISA-N. The full InChI is InChI=1S/C34H49NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)33-20-14-32(39)29(44-15-19-11-9-8-10-12-19)23(20)34(45-18(2)36,28(38)30(32)43-6)24(27(33)35)25(42-5)26(31)33/h8-12,20-30,37-39H,7,13-17H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30-,31?,32+,33?,34+/m0/s1.
What are the key properties of [(5R,6S,8R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate?
[(5R,6S,8R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate has a molecular weight of 631.76 g/mol, XLogP of 1.01, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S,8R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate is sourced from PubChem (CID 25256033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).