(3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-3-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

C27H38N4O8 — CID 71574315

IUPAC(3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-3-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@@H](C2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C27H38N4O8/c1-13(2)19-25(36)28-14(3)23(34)30-16(21-20(33)22-26(37-21)39-27(4,5)38-22)12-18(32)29-17(24(35)31-19)11-15-9-7-6-8-10-15/h6-10,13-14,16-17,19-22,26,33H,11-12H2,1-5H3,(H,28,36)(H,29,32)(H,30,34)(H,31,35)/t14-,16-,17-,19-,20-,21?,22+,26+/m0/s1
InChIKeyPXELBVGXVOJSEO-DYUKIEPUSA-N
MW546.62 g/mol
LogP-0.51
Rot. Bonds4

About (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-3-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

(3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-3-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (PubChem CID 71574315) has the molecular formula C27H38N4O8 and a molecular weight of 546.62 g/mol. Its IUPAC name is (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-3-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-3-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
PubChem CID71574315
Molecular FormulaC27H38N4O8
Molecular Weight546.62 g/mol
Exact Mass546.27
IUPAC Name(3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-3-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@@H](C2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C27H38N4O8/c1-13(2)19-25(36)28-14(3)23(34)30-16(21-20(33)22-26(37-21)39-27(4,5)38-22)12-18(32)29-17(24(35)31-19)11-15-9-7-6-8-10-15/h6-10,13-14,16-17,19-22,26,33H,11-12H2,1-5H3,(H,28,36)(H,29,32)(H,30,34)(H,31,35)/t14-,16-,17-,19-,20-,21?,22+,26+/m0/s1
InChIKeyPXELBVGXVOJSEO-DYUKIEPUSA-N
XLogP-0.51
TPSA164.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-3-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-3-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-3-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (CID 71574315) is (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-3-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-3-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-3-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@@H](C2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-3-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is PXELBVGXVOJSEO-DYUKIEPUSA-N. The full InChI is InChI=1S/C27H38N4O8/c1-13(2)19-25(36)28-14(3)23(34)30-16(21-20(33)22-26(37-21)39-27(4,5)38-22)12-18(32)29-17(24(35)31-19)11-15-9-7-6-8-10-15/h6-10,13-14,16-17,19-22,26,33H,11-12H2,1-5H3,(H,28,36)(H,29,32)(H,30,34)(H,31,35)/t14-,16-,17-,19-,20-,21?,22+,26+/m0/s1.
What are the key properties of (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-3-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
(3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-3-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 546.62 g/mol, XLogP of -0.51, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-3-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 71574315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).