(3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-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

C34H44N4O8 — CID 71574222

IUPAC(3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-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]2OCc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C34H44N4O8/c1-19(2)26-32(42)35-20(3)30(40)37-23(17-25(39)36-24(31(41)38-26)16-21-12-8-6-9-13-21)27-28(43-18-22-14-10-7-11-15-22)29-33(44-27)46-34(4,5)45-29/h6-15,19-20,23-24,26-29,33H,16-18H2,1-5H3,(H,35,42)(H,36,39)(H,37,40)(H,38,41)/t20-,23-,24-,26-,27?,28-,29+,33+/m0/s1
InChIKeyFSRQUPYWFOBEMU-FBZVDWLASA-N
MW636.75 g/mol
LogP1.71
Rot. Bonds7

About (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-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)-2,2-dimethyl-6-phenylmethoxy-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 71574222) has the molecular formula C34H44N4O8 and a molecular weight of 636.75 g/mol. Its IUPAC name is (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-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)-2,2-dimethyl-6-phenylmethoxy-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 CID71574222
Molecular FormulaC34H44N4O8
Molecular Weight636.75 g/mol
Exact Mass636.32
IUPAC Name(3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-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]2OCc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C34H44N4O8/c1-19(2)26-32(42)35-20(3)30(40)37-23(17-25(39)36-24(31(41)38-26)16-21-12-8-6-9-13-21)27-28(43-18-22-14-10-7-11-15-22)29-33(44-27)46-34(4,5)45-29/h6-15,19-20,23-24,26-29,33H,16-18H2,1-5H3,(H,35,42)(H,36,39)(H,37,40)(H,38,41)/t20-,23-,24-,26-,27?,28-,29+,33+/m0/s1
InChIKeyFSRQUPYWFOBEMU-FBZVDWLASA-N
XLogP1.71
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.75
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-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)-2,2-dimethyl-6-phenylmethoxy-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)-2,2-dimethyl-6-phenylmethoxy-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 71574222) is (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-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)-2,2-dimethyl-6-phenylmethoxy-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)-2,2-dimethyl-6-phenylmethoxy-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]2OCc2ccccc2)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-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 FSRQUPYWFOBEMU-FBZVDWLASA-N. The full InChI is InChI=1S/C34H44N4O8/c1-19(2)26-32(42)35-20(3)30(40)37-23(17-25(39)36-24(31(41)38-26)16-21-12-8-6-9-13-21)27-28(43-18-22-14-10-7-11-15-22)29-33(44-27)46-34(4,5)45-29/h6-15,19-20,23-24,26-29,33H,16-18H2,1-5H3,(H,35,42)(H,36,39)(H,37,40)(H,38,41)/t20-,23-,24-,26-,27?,28-,29+,33+/m0/s1.
What are the key properties of (3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-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)-2,2-dimethyl-6-phenylmethoxy-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 636.75 g/mol, XLogP of 1.71, 7 rotatable bonds, 4 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)-2,2-dimethyl-6-phenylmethoxy-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 71574222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).