(3S,6S,10S,11R,12S,13R,17R)-4-(1,3-benzodioxol-5-ylmethyl)-15-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione

C32H38F2N4O8 — CID 100635674

IUPAC(3S,6S,10S,11R,12S,13R,17R)-4-(1,3-benzodioxol-5-ylmethyl)-15-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione
SMILESO=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3Cc3ccc4c(c3)OCO4)N1)[C@@H](O)[C@H]2O
InChIInChI=1S/C32H38F2N4O8/c33-22-3-1-18(7-23(22)34)11-36-14-21-15-37(5-6-43-21)32(42)24-9-20(35-29(39)10-27-30(40)31(41)28(16-36)46-27)13-38(24)12-19-2-4-25-26(8-19)45-17-44-25/h1-4,7-8,20-21,24,27-28,30-31,40-41H,5-6,9-17H2,(H,35,39)/t20-,21+,24-,27-,28+,30-,31+/m0/s1
InChIKeyAWXFRGSGHTZHMX-XCXFWBBXSA-N
MW644.67 g/mol
LogP0.38
Rot. Bonds4

About (3S,6S,10S,11R,12S,13R,17R)-4-(1,3-benzodioxol-5-ylmethyl)-15-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione

(3S,6S,10S,11R,12S,13R,17R)-4-(1,3-benzodioxol-5-ylmethyl)-15-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione (PubChem CID 100635674) has the molecular formula C32H38F2N4O8 and a molecular weight of 644.67 g/mol. Its IUPAC name is (3S,6S,10S,11R,12S,13R,17R)-4-(1,3-benzodioxol-5-ylmethyl)-15-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione.

Molecular Properties

Compound Name(3S,6S,10S,11R,12S,13R,17R)-4-(1,3-benzodioxol-5-ylmethyl)-15-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione
PubChem CID100635674
Molecular FormulaC32H38F2N4O8
Molecular Weight644.67 g/mol
Exact Mass644.27
IUPAC Name(3S,6S,10S,11R,12S,13R,17R)-4-(1,3-benzodioxol-5-ylmethyl)-15-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione
SMILESO=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3Cc3ccc4c(c3)OCO4)N1)[C@@H](O)[C@H]2O
InChIInChI=1S/C32H38F2N4O8/c33-22-3-1-18(7-23(22)34)11-36-14-21-15-37(5-6-43-21)32(42)24-9-20(35-29(39)10-27-30(40)31(41)28(16-36)46-27)13-38(24)12-19-2-4-25-26(8-19)45-17-44-25/h1-4,7-8,20-21,24,27-28,30-31,40-41H,5-6,9-17H2,(H,35,39)/t20-,21+,24-,27-,28+,30-,31+/m0/s1
InChIKeyAWXFRGSGHTZHMX-XCXFWBBXSA-N
XLogP0.38
TPSA133.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.67
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S,6S,10S,11R,12S,13R,17R)-4-(1,3-benzodioxol-5-ylmethyl)-15-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,10S,11R,12S,13R,17R)-4-(1,3-benzodioxol-5-ylmethyl)-15-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione?
The IUPAC name of (3S,6S,10S,11R,12S,13R,17R)-4-(1,3-benzodioxol-5-ylmethyl)-15-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione (CID 100635674) is (3S,6S,10S,11R,12S,13R,17R)-4-(1,3-benzodioxol-5-ylmethyl)-15-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione.
What is the SMILES notation for (3S,6S,10S,11R,12S,13R,17R)-4-(1,3-benzodioxol-5-ylmethyl)-15-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione?
The canonical SMILES for (3S,6S,10S,11R,12S,13R,17R)-4-(1,3-benzodioxol-5-ylmethyl)-15-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione is O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3Cc3ccc4c(c3)OCO4)N1)[C@@H](O)[C@H]2O.
What is the InChIKey of (3S,6S,10S,11R,12S,13R,17R)-4-(1,3-benzodioxol-5-ylmethyl)-15-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione?
The InChIKey is AWXFRGSGHTZHMX-XCXFWBBXSA-N. The full InChI is InChI=1S/C32H38F2N4O8/c33-22-3-1-18(7-23(22)34)11-36-14-21-15-37(5-6-43-21)32(42)24-9-20(35-29(39)10-27-30(40)31(41)28(16-36)46-27)13-38(24)12-19-2-4-25-26(8-19)45-17-44-25/h1-4,7-8,20-21,24,27-28,30-31,40-41H,5-6,9-17H2,(H,35,39)/t20-,21+,24-,27-,28+,30-,31+/m0/s1.
What are the key properties of (3S,6S,10S,11R,12S,13R,17R)-4-(1,3-benzodioxol-5-ylmethyl)-15-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione?
(3S,6S,10S,11R,12S,13R,17R)-4-(1,3-benzodioxol-5-ylmethyl)-15-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione has a molecular weight of 644.67 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10S,11R,12S,13R,17R)-4-(1,3-benzodioxol-5-ylmethyl)-15-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione is sourced from PubChem (CID 100635674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).