[(1S,3R,15S,18S,19R,20R,21S,24R,25R,26S)-25-acetyloxy-19,20,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate

About [(1S,3R,15S,18S,19R,20R,21S,24R,25R,26S)-25-acetyloxy-19,20,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate

[(1S,3R,15S,18S,19R,20R,21S,24R,25R,26S)-25-acetyloxy-19,20,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate (PubChem CID 162910585) has the molecular formula C30H37NO13 and a molecular weight of 619.62 g/mol. Its IUPAC name is [(1S,3R,15S,18S,19R,20R,21S,24R,25R,26S)-25-acetyloxy-19,20,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate.

Molecular Properties

Compound Name	[(1S,3R,15S,18S,19R,20R,21S,24R,25R,26S)-25-acetyloxy-19,20,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
PubChem CID	162910585
Molecular Formula	C30H37NO13
Molecular Weight	619.62 g/mol
Exact Mass	619.23
IUPAC Name	[(1S,3R,15S,18S,19R,20R,21S,24R,25R,26S)-25-acetyloxy-19,20,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
SMILES	CC(=O)OC[C@]12CC(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2O)[C@]4(C)O
InChI	InChI=1S/C30H37NO13/c1-14-8-9-18-17(7-6-10-31-18)26(38)41-12-27(4)20-19(34)11-29(13-40-15(2)32)22(36)21(35)24(43-25(14)37)28(5,39)30(29,44-27)23(20)42-16(3)33/h6-7,10,14,20-24,35-36,39H,8-9,11-13H2,1-5H3/t14-,20+,21+,22-,23+,24-,27-,28-,29-,30-/m0/s1
InChIKey	PTEWEUOVIMGMBH-MOZJFFHCSA-N
XLogP	-0.18
TPSA	205.08 Å²
H-Bond Donors	3
H-Bond Acceptors	14
Rotatable Bonds	3
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.62
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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,3R,15S,18S,19R,20R,21S,24R,25R,26S)-25-acetyloxy-19,20,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate?

The IUPAC name of [(1S,3R,15S,18S,19R,20R,21S,24R,25R,26S)-25-acetyloxy-19,20,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate (CID 162910585) is [(1S,3R,15S,18S,19R,20R,21S,24R,25R,26S)-25-acetyloxy-19,20,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate.

What is the SMILES notation for [(1S,3R,15S,18S,19R,20R,21S,24R,25R,26S)-25-acetyloxy-19,20,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate?

The canonical SMILES for [(1S,3R,15S,18S,19R,20R,21S,24R,25R,26S)-25-acetyloxy-19,20,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate is CC(=O)OC[C@]12CC(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2O)[C@]4(C)O.

What is the InChIKey of [(1S,3R,15S,18S,19R,20R,21S,24R,25R,26S)-25-acetyloxy-19,20,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate?

The InChIKey is PTEWEUOVIMGMBH-MOZJFFHCSA-N. The full InChI is InChI=1S/C30H37NO13/c1-14-8-9-18-17(7-6-10-31-18)26(38)41-12-27(4)20-19(34)11-29(13-40-15(2)32)22(36)21(35)24(43-25(14)37)28(5,39)30(29,44-27)23(20)42-16(3)33/h6-7,10,14,20-24,35-36,39H,8-9,11-13H2,1-5H3/t14-,20+,21+,22-,23+,24-,27-,28-,29-,30-/m0/s1.

What are the key properties of [(1S,3R,15S,18S,19R,20R,21S,24R,25R,26S)-25-acetyloxy-19,20,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate?

[(1S,3R,15S,18S,19R,20R,21S,24R,25R,26S)-25-acetyloxy-19,20,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate has a molecular weight of 619.62 g/mol, XLogP of -0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,15S,18S,19R,20R,21S,24R,25R,26S)-25-acetyloxy-19,20,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate is sourced from PubChem (CID 162910585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).