[(16R,17R,18S,19R)-18,19-dihydroxy-16-(methoxycarbonylamino)-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaenyl] acetate

C26H23NO6 — CID 10366224

IUPAC[(16R,17R,18S,19R)-18,19-dihydroxy-16-(methoxycarbonylamino)-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaenyl] acetate
SMILESCOC(=O)N[C@@H]1c2c(ccc3c4ccccc4c4ccccc4c23)[C@@H](O)[C@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H23NO6/c1-13(28)33-25-22(27-26(31)32-2)21-19(23(29)24(25)30)12-11-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)20(18)21/h3-12,22-25,29-30H,1-2H3,(H,27,31)/t22-,23-,24+,25-/m1/s1
InChIKeyXCPJGFWSOVHBIM-ZKGSSEMHSA-N
MW445.47 g/mol
LogP3.88
Rot. Bonds2

About [(16R,17R,18S,19R)-18,19-dihydroxy-16-(methoxycarbonylamino)-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaenyl] acetate

[(16R,17R,18S,19R)-18,19-dihydroxy-16-(methoxycarbonylamino)-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaenyl] acetate (PubChem CID 10366224) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is [(16R,17R,18S,19R)-18,19-dihydroxy-16-(methoxycarbonylamino)-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaenyl] acetate.

Molecular Properties

Compound Name[(16R,17R,18S,19R)-18,19-dihydroxy-16-(methoxycarbonylamino)-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaenyl] acetate
PubChem CID10366224
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name[(16R,17R,18S,19R)-18,19-dihydroxy-16-(methoxycarbonylamino)-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaenyl] acetate
SMILESCOC(=O)N[C@@H]1c2c(ccc3c4ccccc4c4ccccc4c23)[C@@H](O)[C@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H23NO6/c1-13(28)33-25-22(27-26(31)32-2)21-19(23(29)24(25)30)12-11-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)20(18)21/h3-12,22-25,29-30H,1-2H3,(H,27,31)/t22-,23-,24+,25-/m1/s1
InChIKeyXCPJGFWSOVHBIM-ZKGSSEMHSA-N
XLogP3.88
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [(16R,17R,18S,19R)-18,19-dihydroxy-16-(methoxycarbonylamino)-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(16R,17R,18S,19R)-18,19-dihydroxy-16-(methoxycarbonylamino)-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaenyl] acetate?
The IUPAC name of [(16R,17R,18S,19R)-18,19-dihydroxy-16-(methoxycarbonylamino)-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaenyl] acetate (CID 10366224) is [(16R,17R,18S,19R)-18,19-dihydroxy-16-(methoxycarbonylamino)-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaenyl] acetate.
What is the SMILES notation for [(16R,17R,18S,19R)-18,19-dihydroxy-16-(methoxycarbonylamino)-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaenyl] acetate?
The canonical SMILES for [(16R,17R,18S,19R)-18,19-dihydroxy-16-(methoxycarbonylamino)-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaenyl] acetate is COC(=O)N[C@@H]1c2c(ccc3c4ccccc4c4ccccc4c23)[C@@H](O)[C@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(16R,17R,18S,19R)-18,19-dihydroxy-16-(methoxycarbonylamino)-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaenyl] acetate?
The InChIKey is XCPJGFWSOVHBIM-ZKGSSEMHSA-N. The full InChI is InChI=1S/C26H23NO6/c1-13(28)33-25-22(27-26(31)32-2)21-19(23(29)24(25)30)12-11-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)20(18)21/h3-12,22-25,29-30H,1-2H3,(H,27,31)/t22-,23-,24+,25-/m1/s1.
What are the key properties of [(16R,17R,18S,19R)-18,19-dihydroxy-16-(methoxycarbonylamino)-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaenyl] acetate?
[(16R,17R,18S,19R)-18,19-dihydroxy-16-(methoxycarbonylamino)-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaenyl] acetate has a molecular weight of 445.47 g/mol, XLogP of 3.88, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(16R,17R,18S,19R)-18,19-dihydroxy-16-(methoxycarbonylamino)-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaenyl] acetate is sourced from PubChem (CID 10366224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).