[4-(dimethylamino)-2-[[(1R,2S,3R,7R,8R,11R,12S,13S,14R,15S,17R)-12-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,7,11,13,15,17-hexamethyl-5,10-dioxo-8-propyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadecan-14-yl]oxy]-6-methyloxan-3-yl] acetate

C41H69NO13 — CID 161210875

About [4-(dimethylamino)-2-[[(1R,2S,3R,7R,8R,11R,12S,13S,14R,15S,17R)-12-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,7,11,13,15,17-hexamethyl-5,10-dioxo-8-propyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadecan-14-yl]oxy]-6-methyloxan-3-yl] acetate

[4-(dimethylamino)-2-[[(1R,2S,3R,7R,8R,11R,12S,13S,14R,15S,17R)-12-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,7,11,13,15,17-hexamethyl-5,10-dioxo-8-propyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadecan-14-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 161210875) has the molecular formula C41H69NO13 and a molecular weight of 784.00 g/mol. Its IUPAC name is [4-(dimethylamino)-2-[[(1R,2S,3R,7R,8R,11R,12S,13S,14R,15S,17R)-12-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,7,11,13,15,17-hexamethyl-5,10-dioxo-8-propyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadecan-14-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [4-(dimethylamino)-2-[[(1R,2S,3R,7R,8R,11R,12S,13S,14R,15S,17R)-12-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,7,11,13,15,17-hexamethyl-5,10-dioxo-8-propyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadecan-14-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 161210875
• Molecular Formula: C41H69NO13
• Molecular Weight: 784.00 g/mol
• Exact Mass: 783.48
• IUPAC Name: [4-(dimethylamino)-2-[[(1R,2S,3R,7R,8R,11R,12S,13S,14R,15S,17R)-12-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,7,11,13,15,17-hexamethyl-5,10-dioxo-8-propyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadecan-14-yl]oxy]-6-methyloxan-3-yl] acetate
• SMILES: CCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)CC(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2OC(C)=O)[C@]2(C)C[C@@H](C)[C@@H](O2)[C@H](C)[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C41H69NO13/c1-15-16-29-41(11)35(53-38(45)55-41)24(5)31-21(2)18-40(10,54-31)34(52-37-33(49-27(8)43)28(42(12)13)17-22(3)48-37)25(6)32(26(7)36(44)50-29)51-30-20-39(9,46-14)19-23(4)47-30/h21-26,28-35,37H,15-20H2,1-14H3/t21-,22?,23?,24+,25+,26-,28?,29-,30?,31-,32+,33?,34-,35-,37?,39?,40+,41-/m1/s1
• InChIKey: UWFFTWZNFZIJDK-JRGKYVHKSA-N
• XLogP: 5.80
• TPSA: 146.75 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.00
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-2-[[(1R,2S,3R,7R,8R,11R,12S,13S,14R,15S,17R)-12-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,7,11,13,15,17-hexamethyl-5,10-dioxo-8-propyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadecan-14-yl]oxy]-6-methyloxan-3-yl] acetate?

The IUPAC name of [4-(dimethylamino)-2-[[(1R,2S,3R,7R,8R,11R,12S,13S,14R,15S,17R)-12-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,7,11,13,15,17-hexamethyl-5,10-dioxo-8-propyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadecan-14-yl]oxy]-6-methyloxan-3-yl] acetate (CID 161210875) is [4-(dimethylamino)-2-[[(1R,2S,3R,7R,8R,11R,12S,13S,14R,15S,17R)-12-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,7,11,13,15,17-hexamethyl-5,10-dioxo-8-propyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadecan-14-yl]oxy]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [4-(dimethylamino)-2-[[(1R,2S,3R,7R,8R,11R,12S,13S,14R,15S,17R)-12-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,7,11,13,15,17-hexamethyl-5,10-dioxo-8-propyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadecan-14-yl]oxy]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [4-(dimethylamino)-2-[[(1R,2S,3R,7R,8R,11R,12S,13S,14R,15S,17R)-12-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,7,11,13,15,17-hexamethyl-5,10-dioxo-8-propyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadecan-14-yl]oxy]-6-methyloxan-3-yl] acetate is CCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)CC(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2OC(C)=O)[C@]2(C)C[C@@H](C)[C@@H](O2)[C@H](C)[C@H]2OC(=O)O[C@@]21C.

What is the InChIKey of [4-(dimethylamino)-2-[[(1R,2S,3R,7R,8R,11R,12S,13S,14R,15S,17R)-12-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,7,11,13,15,17-hexamethyl-5,10-dioxo-8-propyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadecan-14-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is UWFFTWZNFZIJDK-JRGKYVHKSA-N. The full InChI is InChI=1S/C41H69NO13/c1-15-16-29-41(11)35(53-38(45)55-41)24(5)31-21(2)18-40(10,54-31)34(52-37-33(49-27(8)43)28(42(12)13)17-22(3)48-37)25(6)32(26(7)36(44)50-29)51-30-20-39(9,46-14)19-23(4)47-30/h21-26,28-35,37H,15-20H2,1-14H3/t21-,22?,23?,24+,25+,26-,28?,29-,30?,31-,32+,33?,34-,35-,37?,39?,40+,41-/m1/s1.

What are the key properties of [4-(dimethylamino)-2-[[(1R,2S,3R,7R,8R,11R,12S,13S,14R,15S,17R)-12-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,7,11,13,15,17-hexamethyl-5,10-dioxo-8-propyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadecan-14-yl]oxy]-6-methyloxan-3-yl] acetate?

[4-(dimethylamino)-2-[[(1R,2S,3R,7R,8R,11R,12S,13S,14R,15S,17R)-12-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,7,11,13,15,17-hexamethyl-5,10-dioxo-8-propyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadecan-14-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 784.00 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dimethylamino)-2-[[(1R,2S,3R,7R,8R,11R,12S,13S,14R,15S,17R)-12-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,7,11,13,15,17-hexamethyl-5,10-dioxo-8-propyl-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadecan-14-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 161210875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).