[(1R,2S,3S,5R,6S,8R,13S,16R,19S,20R,21S)-21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] 2-methylpropanoate

C30H45NO9 — CID 175700392

IUPAC[(1R,2S,3S,5R,6S,8R,13S,16R,19S,20R,21S)-21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] 2-methylpropanoate
SMILESCCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1C1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@@H]5C1OC(=O)C(C)C)C(OC(C)=O)[C@H]24
InChIInChI=1S/C30H45NO9/c1-8-31-13-26(5)10-9-19(36-7)29-22(26)23(39-16(4)32)30(25(29)31)28(37-14-38-30)12-18(35-6)17-11-27(29,34)21(28)20(17)40-24(33)15(2)3/h15,17-23,25,34H,8-14H2,1-7H3/t17-,18+,19+,20?,21+,22-,23?,25+,26+,27+,28-,29-,30?/m1/s1
InChIKeyCTIUZFAMJMQFHC-AQVQRIADSA-N
MW563.69 g/mol
LogP1.90
Rot. Bonds6

About [(1R,2S,3S,5R,6S,8R,13S,16R,19S,20R,21S)-21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] 2-methylpropanoate

[(1R,2S,3S,5R,6S,8R,13S,16R,19S,20R,21S)-21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] 2-methylpropanoate (PubChem CID 175700392) has the molecular formula C30H45NO9 and a molecular weight of 563.69 g/mol. Its IUPAC name is [(1R,2S,3S,5R,6S,8R,13S,16R,19S,20R,21S)-21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,2S,3S,5R,6S,8R,13S,16R,19S,20R,21S)-21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] 2-methylpropanoate
PubChem CID175700392
Molecular FormulaC30H45NO9
Molecular Weight563.69 g/mol
Exact Mass563.31
IUPAC Name[(1R,2S,3S,5R,6S,8R,13S,16R,19S,20R,21S)-21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] 2-methylpropanoate
SMILESCCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1C1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@@H]5C1OC(=O)C(C)C)C(OC(C)=O)[C@H]24
InChIInChI=1S/C30H45NO9/c1-8-31-13-26(5)10-9-19(36-7)29-22(26)23(39-16(4)32)30(25(29)31)28(37-14-38-30)12-18(35-6)17-11-27(29,34)21(28)20(17)40-24(33)15(2)3/h15,17-23,25,34H,8-14H2,1-7H3/t17-,18+,19+,20?,21+,22-,23?,25+,26+,27+,28-,29-,30?/m1/s1
InChIKeyCTIUZFAMJMQFHC-AQVQRIADSA-N
XLogP1.90
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.69
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(1R,2S,3S,5R,6S,8R,13S,16R,19S,20R,21S)-21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(1R,2S,3S,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] acetate
CID 25017681
[(2R,3R,4S,5S,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] acetate
CID 171360539
14-ethyl-4,6,19-trimethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-2,21-diol
CID 73318688
4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 57390586
(1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol
CID 163012960
[(1R,2S,3S,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-2,6,21-trihydroxy-19-methoxy-16-methyl-15-oxo-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] benzoate
CID 25016650
(2S,3S,4S,5R,6S,8R,9R,13S,17R,18S)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,8,9-triol
CID 42619757
14-ethyl-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol
CID 14264163
14-ethyl-4,6,19,21-tetramethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane
CID 14059164
[(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate
CID 90662012
[(1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 162973376
(1S,2R,3R,4S,5S,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-6,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,21-diol
CID 163084130

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5R,6S,8R,13S,16R,19S,20R,21S)-21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] 2-methylpropanoate?
The IUPAC name of [(1R,2S,3S,5R,6S,8R,13S,16R,19S,20R,21S)-21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] 2-methylpropanoate (CID 175700392) is [(1R,2S,3S,5R,6S,8R,13S,16R,19S,20R,21S)-21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(1R,2S,3S,5R,6S,8R,13S,16R,19S,20R,21S)-21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] 2-methylpropanoate?
The canonical SMILES for [(1R,2S,3S,5R,6S,8R,13S,16R,19S,20R,21S)-21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] 2-methylpropanoate is CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1C1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@@H]5C1OC(=O)C(C)C)C(OC(C)=O)[C@H]24.
What is the InChIKey of [(1R,2S,3S,5R,6S,8R,13S,16R,19S,20R,21S)-21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] 2-methylpropanoate?
The InChIKey is CTIUZFAMJMQFHC-AQVQRIADSA-N. The full InChI is InChI=1S/C30H45NO9/c1-8-31-13-26(5)10-9-19(36-7)29-22(26)23(39-16(4)32)30(25(29)31)28(37-14-38-30)12-18(35-6)17-11-27(29,34)21(28)20(17)40-24(33)15(2)3/h15,17-23,25,34H,8-14H2,1-7H3/t17-,18+,19+,20?,21+,22-,23?,25+,26+,27+,28-,29-,30?/m1/s1.
What are the key properties of [(1R,2S,3S,5R,6S,8R,13S,16R,19S,20R,21S)-21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] 2-methylpropanoate?
[(1R,2S,3S,5R,6S,8R,13S,16R,19S,20R,21S)-21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] 2-methylpropanoate has a molecular weight of 563.69 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5R,6S,8R,13S,16R,19S,20R,21S)-21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] 2-methylpropanoate is sourced from PubChem (CID 175700392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).