[(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

C30H37NO9 — CID 25016650

IUPAC[(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
SMILESCCN1C(=O)[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@@]1(OCO[C@@]15C[C@H](O)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC(=O)c1ccccc1)[C@@H](O)[C@@H]42
InChIInChI=1S/C30H37NO9/c1-4-31-24-29-18(37-3)10-11-26(2,25(31)35)21(29)22(33)30(24)28(38-14-39-30)13-17(32)16-12-27(29,36)20(28)19(16)40-23(34)15-8-6-5-7-9-15/h5-9,16-22,24,32-33,36H,4,10-14H2,1-3H3/t16-,17+,18+,19+,20+,21-,22+,24+,26-,27+,28-,29-,30+/m1/s1
InChIKeyTVNLAHAVVJQUET-CLCFKWJXSA-N
MW555.62 g/mol
LogP0.86
Rot. Bonds4

About [(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

[(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 (PubChem CID 25016650) has the molecular formula C30H37NO9 and a molecular weight of 555.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID25016650
Molecular FormulaC30H37NO9
Molecular Weight555.62 g/mol
Exact Mass555.25
IUPAC Name[(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
SMILESCCN1C(=O)[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@@]1(OCO[C@@]15C[C@H](O)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC(=O)c1ccccc1)[C@@H](O)[C@@H]42
InChIInChI=1S/C30H37NO9/c1-4-31-24-29-18(37-3)10-11-26(2,25(31)35)21(29)22(33)30(24)28(38-14-39-30)13-17(32)16-12-27(29,36)20(28)19(16)40-23(34)15-8-6-5-7-9-15/h5-9,16-22,24,32-33,36H,4,10-14H2,1-3H3/t16-,17+,18+,19+,20+,21-,22+,24+,26-,27+,28-,29-,30+/m1/s1
InChIKeyTVNLAHAVVJQUET-CLCFKWJXSA-N
XLogP0.86
TPSA134.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.62
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCN1C(=O)[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@@]1(OCO[C@@]15C[C@H](O)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC(=O)c1ccccc1)[C@@H](O)[C@@H]42.
What is the InChIKey of [(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?
The InChIKey is TVNLAHAVVJQUET-CLCFKWJXSA-N. The full InChI is InChI=1S/C30H37NO9/c1-4-31-24-29-18(37-3)10-11-26(2,25(31)35)21(29)22(33)30(24)28(38-14-39-30)13-17(32)16-12-27(29,36)20(28)19(16)40-23(34)15-8-6-5-7-9-15/h5-9,16-22,24,32-33,36H,4,10-14H2,1-3H3/t16-,17+,18+,19+,20+,21-,22+,24+,26-,27+,28-,29-,30+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 555.62 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 25016650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).