[(1R,2R,10R,15R,27R)-23-acetyloxy-5-hydroxy-6-methoxy-7,10,13,22-tetramethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-3'-yl]methyl acetate — IUPAC name, SMILES, InChIKey & properties

About [(1R,2R,10R,15R,27R)-23-acetyloxy-5-hydroxy-6-methoxy-7,10,13,22-tetramethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-3'-yl]methyl acetate

[(1R,2R,10R,15R,27R)-23-acetyloxy-5-hydroxy-6-methoxy-7,10,13,22-tetramethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-3'-yl]methyl acetate (PubChem CID 174029738) has the molecular formula C45H48N4O10S and a molecular weight of 836.96 g/mol. Its IUPAC name is [(1R,2R,10R,15R,27R)-23-acetyloxy-5-hydroxy-6-methoxy-7,10,13,22-tetramethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-3'-yl]methyl acetate.

Molecular Properties

Compound Name	[(1R,2R,10R,15R,27R)-23-acetyloxy-5-hydroxy-6-methoxy-7,10,13,22-tetramethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-3'-yl]methyl acetate
PubChem CID	174029738
Molecular Formula	C45H48N4O10S
Molecular Weight	836.96 g/mol
Exact Mass	836.31
IUPAC Name	[(1R,2R,10R,15R,27R)-23-acetyloxy-5-hydroxy-6-methoxy-7,10,13,22-tetramethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-3'-yl]methyl acetate
SMILES	COc1c(C)cc2c(c1O)C1C3C4SCC5(NC(COC(C)=O)Cc6c5[nH]c5ccccc65)C(=O)OCC(c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3C3(C)CN1C2(C)C3
InChI	InChI=1S/C45H48N4O10S/c1-20-12-27-30(35(52)36(20)54-7)33-34-40-32-31(39-38(57-19-58-39)21(2)37(32)59-23(4)51)29(49(34)43(5)16-44(27,6)48(33)17-43)15-56-42(53)45(18-60-40)41-26(13-24(47-45)14-55-22(3)50)25-10-8-9-11-28(25)46-41/h8-12,24,29,33-34,40,46-47,52H,13-19H2,1-7H3
InChIKey	DTOMLKXIRXBDOO-UHFFFAOYSA-N
XLogP	5.63
TPSA	161.12 Å²
H-Bond Donors	3
H-Bond Acceptors	14
Rotatable Bonds	4
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.96
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,10R,15R,27R)-23-acetyloxy-5-hydroxy-6-methoxy-7,10,13,22-tetramethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-3'-yl]methyl acetate?

The IUPAC name of [(1R,2R,10R,15R,27R)-23-acetyloxy-5-hydroxy-6-methoxy-7,10,13,22-tetramethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-3'-yl]methyl acetate (CID 174029738) is [(1R,2R,10R,15R,27R)-23-acetyloxy-5-hydroxy-6-methoxy-7,10,13,22-tetramethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-3'-yl]methyl acetate.

What is the SMILES notation for [(1R,2R,10R,15R,27R)-23-acetyloxy-5-hydroxy-6-methoxy-7,10,13,22-tetramethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-3'-yl]methyl acetate?

The canonical SMILES for [(1R,2R,10R,15R,27R)-23-acetyloxy-5-hydroxy-6-methoxy-7,10,13,22-tetramethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-3'-yl]methyl acetate is COc1c(C)cc2c(c1O)C1C3C4SCC5(NC(COC(C)=O)Cc6c5[nH]c5ccccc65)C(=O)OCC(c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3C3(C)CN1C2(C)C3.

What is the InChIKey of [(1R,2R,10R,15R,27R)-23-acetyloxy-5-hydroxy-6-methoxy-7,10,13,22-tetramethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-3'-yl]methyl acetate?

The InChIKey is DTOMLKXIRXBDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O10S/c1-20-12-27-30(35(52)36(20)54-7)33-34-40-32-31(39-38(57-19-58-39)21(2)37(32)59-23(4)51)29(49(34)43(5)16-44(27,6)48(33)17-43)15-56-42(53)45(18-60-40)41-26(13-24(47-45)14-55-22(3)50)25-10-8-9-11-28(25)46-41/h8-12,24,29,33-34,40,46-47,52H,13-19H2,1-7H3.

What are the key properties of [(1R,2R,10R,15R,27R)-23-acetyloxy-5-hydroxy-6-methoxy-7,10,13,22-tetramethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-3'-yl]methyl acetate?

Where does this data come from?

All data for [(1R,2R,10R,15R,27R)-23-acetyloxy-5-hydroxy-6-methoxy-7,10,13,22-tetramethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-3'-yl]methyl acetate is sourced from PubChem (CID 174029738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).