[(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] formate

About [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] formate

[(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] formate (PubChem CID 143882793) has the molecular formula C50H73NO13 and a molecular weight of 896.13 g/mol. Its IUPAC name is [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] formate.

Molecular Properties

Compound Name	[(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] formate
PubChem CID	143882793
Molecular Formula	C50H73NO13
Molecular Weight	896.13 g/mol
Exact Mass	895.51
IUPAC Name	[(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] formate
SMILES	COC1CC(C[C@H]2C3CCCN4C(=O)C(=O)C5(O)O[C@H](CC/C(C)=C\C=C/C=C\[C@@H](C)CC(C)C(=O)[C@H](OC)C(O)/C(C)=C\[C@@H](C)C(=O)C[C@@H]2OC(=O)C34)CCC5C)CC[C@H]1OC=O
InChI	InChI=1S/C50H73NO13/c1-29-13-10-9-11-14-30(2)23-32(4)44(54)46(61-8)45(55)33(5)24-31(3)39(53)27-41-38(25-35-18-21-40(62-28-52)42(26-35)60-7)37-15-12-22-51(43(37)49(58)63-41)48(57)47(56)50(59)34(6)17-20-36(64-50)19-16-29/h9-11,13-14,24,28,30-32,34-38,40-43,45-46,55,59H,12,15-23,25-27H2,1-8H3/b10-9-,14-11-,29-13-,33-24-/t30-,31-,32?,34?,35?,36-,37?,38+,40-,41+,42?,43?,45?,46+,50?/m1/s1
InChIKey	MHQRXGFCHUVDLQ-OINQZTIOSA-N
XLogP	5.96
TPSA	192.27 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	6
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.13
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] formate?

The IUPAC name of [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] formate (CID 143882793) is [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] formate.

What is the SMILES notation for [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] formate?

The canonical SMILES for [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] formate is COC1CC(C[C@H]2C3CCCN4C(=O)C(=O)C5(O)O[C@H](CC/C(C)=C\C=C/C=C\[C@@H](C)CC(C)C(=O)[C@H](OC)C(O)/C(C)=C\[C@@H](C)C(=O)C[C@@H]2OC(=O)C34)CCC5C)CC[C@H]1OC=O.

What is the InChIKey of [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] formate?

The InChIKey is MHQRXGFCHUVDLQ-OINQZTIOSA-N. The full InChI is InChI=1S/C50H73NO13/c1-29-13-10-9-11-14-30(2)23-32(4)44(54)46(61-8)45(55)33(5)24-31(3)39(53)27-41-38(25-35-18-21-40(62-28-52)42(26-35)60-7)37-15-12-22-51(43(37)49(58)63-41)48(57)47(56)50(59)34(6)17-20-36(64-50)19-16-29/h9-11,13-14,24,28,30-32,34-38,40-43,45-46,55,59H,12,15-23,25-27H2,1-8H3/b10-9-,14-11-,29-13-,33-24-/t30-,31-,32?,34?,35?,36-,37?,38+,40-,41+,42?,43?,45?,46+,50?/m1/s1.

What are the key properties of [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] formate?

Where does this data come from?

All data for [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] formate is sourced from PubChem (CID 143882793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).