[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate

About [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate

[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate (PubChem CID 98105587) has the molecular formula C30H45NO9 and a molecular weight of 563.69 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate.

Molecular Properties

Compound Name	[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate
PubChem CID	98105587
Molecular Formula	C30H45NO9
Molecular Weight	563.69 g/mol
Exact Mass	563.31
IUPAC Name	[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate
SMILES	CCN1C[C@]2(COC)CC[C@H](OC(C)=O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](OC(C)=O)(C[C@@H]6OC)[C@@H]([C@H](OC)[C@H]23)[C@H]14
InChI	InChI=1S/C30H45NO9/c1-8-31-13-28(14-35-5)10-9-21(38-15(2)32)30-19-11-18-20(36-6)12-29(40-17(4)34,22(19)24(18)39-16(3)33)23(27(30)31)25(37-7)26(28)30/h18-27H,8-14H2,1-7H3/t18-,19-,20+,21+,22-,23+,24+,25+,26-,27+,28+,29-,30+/m1/s1
InChIKey	TWHJAEKWJMCVDA-NUYDIMPFSA-N
XLogP	2.21
TPSA	109.83 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.69
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate?

The IUPAC name of [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate (CID 98105587) is [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate.

What is the SMILES notation for [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate?

The canonical SMILES for [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate is CCN1C[C@]2(COC)CC[C@H](OC(C)=O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](OC(C)=O)(C[C@@H]6OC)[C@@H]([C@H](OC)[C@H]23)[C@H]14.

What is the InChIKey of [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate?

The InChIKey is TWHJAEKWJMCVDA-NUYDIMPFSA-N. The full InChI is InChI=1S/C30H45NO9/c1-8-31-13-28(14-35-5)10-9-21(38-15(2)32)30-19-11-18-20(36-6)12-29(40-17(4)34,22(19)24(18)39-16(3)33)23(27(30)31)25(37-7)26(28)30/h18-27H,8-14H2,1-7H3/t18-,19-,20+,21+,22-,23+,24+,25+,26-,27+,28+,29-,30+/m1/s1.

What are the key properties of [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate?

[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate has a molecular weight of 563.69 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate is sourced from PubChem (CID 98105587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).