3-[(3R,6R,8R,9R,10R,12S)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-methoxy-6,8,10,12-tetramethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]propanoic acid;ethane

C35H70N2O9 — CID 166149357

IUPAC3-[(3R,6R,8R,9R,10R,12S)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-methoxy-6,8,10,12-tetramethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]propanoic acid;ethane
SMILESCC.CC.CC.CC[C@]1(C)C(=O)OC[C@@H](CCC(=O)O)NC[C@H](C)C[C@@](C)(OC)[C@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@@H](C)C1=O
InChIInChI=1S/C29H52N2O9.3C2H6/c1-10-28(5)24(35)19(4)25(40-26-23(34)21(31(7)8)13-18(3)39-26)29(6,37-9)14-17(2)15-30-20(11-12-22(32)33)16-38-27(28)36;3*1-2/h17-21,23,25-26,30,34H,10-16H2,1-9H3,(H,32,33);3*1-2H3/t17-,18?,19+,20-,21?,23-,25-,26?,28+,29-;;;/m1.../s1
InChIKeyMMQFQKNWVKCNFK-VYWQCPQMSA-N
MW662.95 g/mol
LogP5.31
Rot. Bonds8

About 3-[(3R,6R,8R,9R,10R,12S)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-methoxy-6,8,10,12-tetramethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]propanoic acid;ethane

3-[(3R,6R,8R,9R,10R,12S)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-methoxy-6,8,10,12-tetramethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]propanoic acid;ethane (PubChem CID 166149357) has the molecular formula C35H70N2O9 and a molecular weight of 662.95 g/mol. Its IUPAC name is 3-[(3R,6R,8R,9R,10R,12S)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-methoxy-6,8,10,12-tetramethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]propanoic acid;ethane.

Molecular Properties

Compound Name3-[(3R,6R,8R,9R,10R,12S)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-methoxy-6,8,10,12-tetramethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]propanoic acid;ethane
PubChem CID166149357
Molecular FormulaC35H70N2O9
Molecular Weight662.95 g/mol
Exact Mass662.51
IUPAC Name3-[(3R,6R,8R,9R,10R,12S)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-methoxy-6,8,10,12-tetramethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]propanoic acid;ethane
SMILESCC.CC.CC.CC[C@]1(C)C(=O)OC[C@@H](CCC(=O)O)NC[C@H](C)C[C@@](C)(OC)[C@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@@H](C)C1=O
InChIInChI=1S/C29H52N2O9.3C2H6/c1-10-28(5)24(35)19(4)25(40-26-23(34)21(31(7)8)13-18(3)39-26)29(6,37-9)14-17(2)15-30-20(11-12-22(32)33)16-38-27(28)36;3*1-2/h17-21,23,25-26,30,34H,10-16H2,1-9H3,(H,32,33);3*1-2H3/t17-,18?,19+,20-,21?,23-,25-,26?,28+,29-;;;/m1.../s1
InChIKeyMMQFQKNWVKCNFK-VYWQCPQMSA-N
XLogP5.31
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.95
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(3R,6R,8R,9R,10R,12S)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-methoxy-6,8,10,12-tetramethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]propanoic acid;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,6R,8R,9R,10R,12S)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-methoxy-6,8,10,12-tetramethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]propanoic acid;ethane?
The IUPAC name of 3-[(3R,6R,8R,9R,10R,12S)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-methoxy-6,8,10,12-tetramethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]propanoic acid;ethane (CID 166149357) is 3-[(3R,6R,8R,9R,10R,12S)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-methoxy-6,8,10,12-tetramethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]propanoic acid;ethane.
What is the SMILES notation for 3-[(3R,6R,8R,9R,10R,12S)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-methoxy-6,8,10,12-tetramethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]propanoic acid;ethane?
The canonical SMILES for 3-[(3R,6R,8R,9R,10R,12S)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-methoxy-6,8,10,12-tetramethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]propanoic acid;ethane is CC.CC.CC.CC[C@]1(C)C(=O)OC[C@@H](CCC(=O)O)NC[C@H](C)C[C@@](C)(OC)[C@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@@H](C)C1=O.
What is the InChIKey of 3-[(3R,6R,8R,9R,10R,12S)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-methoxy-6,8,10,12-tetramethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]propanoic acid;ethane?
The InChIKey is MMQFQKNWVKCNFK-VYWQCPQMSA-N. The full InChI is InChI=1S/C29H52N2O9.3C2H6/c1-10-28(5)24(35)19(4)25(40-26-23(34)21(31(7)8)13-18(3)39-26)29(6,37-9)14-17(2)15-30-20(11-12-22(32)33)16-38-27(28)36;3*1-2/h17-21,23,25-26,30,34H,10-16H2,1-9H3,(H,32,33);3*1-2H3/t17-,18?,19+,20-,21?,23-,25-,26?,28+,29-;;;/m1.../s1.
What are the key properties of 3-[(3R,6R,8R,9R,10R,12S)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-methoxy-6,8,10,12-tetramethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]propanoic acid;ethane?
3-[(3R,6R,8R,9R,10R,12S)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-methoxy-6,8,10,12-tetramethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]propanoic acid;ethane has a molecular weight of 662.95 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,6R,8R,9R,10R,12S)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-methoxy-6,8,10,12-tetramethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]propanoic acid;ethane is sourced from PubChem (CID 166149357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).