[(1R)-4-[(2R,3S,6R,7E,10R,15S,16E,18E,20E,22S)-23-[6-[2-(2-formamidopiperidin-1-yl)-2-oxoacetyl]-6-hydroxyoxan-2-yl]-3-hydroxy-9,10,22-trimethoxy-2,6,8,12,15,21-hexamethyl-5,11-dioxotricosa-7,16,18,20-tetraenyl]-2-methoxycyclohexyl] acetate

About [(1R)-4-[(2R,3S,6R,7E,10R,15S,16E,18E,20E,22S)-23-[6-[2-(2-formamidopiperidin-1-yl)-2-oxoacetyl]-6-hydroxyoxan-2-yl]-3-hydroxy-9,10,22-trimethoxy-2,6,8,12,15,21-hexamethyl-5,11-dioxotricosa-7,16,18,20-tetraenyl]-2-methoxycyclohexyl] acetate

[(1R)-4-[(2R,3S,6R,7E,10R,15S,16E,18E,20E,22S)-23-[6-[2-(2-formamidopiperidin-1-yl)-2-oxoacetyl]-6-hydroxyoxan-2-yl]-3-hydroxy-9,10,22-trimethoxy-2,6,8,12,15,21-hexamethyl-5,11-dioxotricosa-7,16,18,20-tetraenyl]-2-methoxycyclohexyl] acetate (PubChem CID 143042000) has the molecular formula C54H86N2O14 and a molecular weight of 987.28 g/mol. Its IUPAC name is [(1R)-4-[(2R,3S,6R,7E,10R,15S,16E,18E,20E,22S)-23-[6-[2-(2-formamidopiperidin-1-yl)-2-oxoacetyl]-6-hydroxyoxan-2-yl]-3-hydroxy-9,10,22-trimethoxy-2,6,8,12,15,21-hexamethyl-5,11-dioxotricosa-7,16,18,20-tetraenyl]-2-methoxycyclohexyl] acetate.

Molecular Properties

Compound Name	[(1R)-4-[(2R,3S,6R,7E,10R,15S,16E,18E,20E,22S)-23-[6-[2-(2-formamidopiperidin-1-yl)-2-oxoacetyl]-6-hydroxyoxan-2-yl]-3-hydroxy-9,10,22-trimethoxy-2,6,8,12,15,21-hexamethyl-5,11-dioxotricosa-7,16,18,20-tetraenyl]-2-methoxycyclohexyl] acetate
PubChem CID	143042000
Molecular Formula	C54H86N2O14
Molecular Weight	987.28 g/mol
Exact Mass	986.61
IUPAC Name	[(1R)-4-[(2R,3S,6R,7E,10R,15S,16E,18E,20E,22S)-23-[6-[2-(2-formamidopiperidin-1-yl)-2-oxoacetyl]-6-hydroxyoxan-2-yl]-3-hydroxy-9,10,22-trimethoxy-2,6,8,12,15,21-hexamethyl-5,11-dioxotricosa-7,16,18,20-tetraenyl]-2-methoxycyclohexyl] acetate
SMILES	COC1CC(C[C@@H](C)[C@@H](O)CC(=O)[C@H](C)/C=C(\C)C(OC)[C@@H](OC)C(=O)C(C)CC[C@H](C)/C=C/C=C/C=C(\C)[C@H](CC2CCCC(O)(C(=O)C(=O)N3CCCCC3NC=O)O2)OC)CC[C@H]1OC(C)=O
InChI	InChI=1S/C54H86N2O14/c1-34(18-13-12-14-19-35(2)46(65-8)31-42-20-17-26-54(64,70-42)52(62)53(63)56-27-16-15-21-48(56)55-33-57)22-23-36(3)49(61)51(68-11)50(67-10)39(6)28-37(4)43(59)32-44(60)38(5)29-41-24-25-45(69-40(7)58)47(30-41)66-9/h12-14,18-19,28,33-34,36-38,41-42,44-48,50-51,60,64H,15-17,20-27,29-32H2,1-11H3,(H,55,57)/b14-12+,18-13+,35-19+,39-28+/t34-,36?,37-,38-,41?,42?,44+,45-,46+,47?,48?,50?,51+,54?/m1/s1
InChIKey	OAJKWVURIMLKBL-NXQJYOMVSA-N
XLogP	6.69
TPSA	213.53 Å²
H-Bond Donors	3
H-Bond Acceptors	14
Rotatable Bonds	29
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.28
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[(2R,3S,6R,7E,10R,15S,16E,18E,20E,22S)-23-[6-[2-(2-formamidopiperidin-1-yl)-2-oxoacetyl]-6-hydroxyoxan-2-yl]-3-hydroxy-9,10,22-trimethoxy-2,6,8,12,15,21-hexamethyl-5,11-dioxotricosa-7,16,18,20-tetraenyl]-2-methoxycyclohexyl] acetate?

The IUPAC name of [(1R)-4-[(2R,3S,6R,7E,10R,15S,16E,18E,20E,22S)-23-[6-[2-(2-formamidopiperidin-1-yl)-2-oxoacetyl]-6-hydroxyoxan-2-yl]-3-hydroxy-9,10,22-trimethoxy-2,6,8,12,15,21-hexamethyl-5,11-dioxotricosa-7,16,18,20-tetraenyl]-2-methoxycyclohexyl] acetate (CID 143042000) is [(1R)-4-[(2R,3S,6R,7E,10R,15S,16E,18E,20E,22S)-23-[6-[2-(2-formamidopiperidin-1-yl)-2-oxoacetyl]-6-hydroxyoxan-2-yl]-3-hydroxy-9,10,22-trimethoxy-2,6,8,12,15,21-hexamethyl-5,11-dioxotricosa-7,16,18,20-tetraenyl]-2-methoxycyclohexyl] acetate.

What is the SMILES notation for [(1R)-4-[(2R,3S,6R,7E,10R,15S,16E,18E,20E,22S)-23-[6-[2-(2-formamidopiperidin-1-yl)-2-oxoacetyl]-6-hydroxyoxan-2-yl]-3-hydroxy-9,10,22-trimethoxy-2,6,8,12,15,21-hexamethyl-5,11-dioxotricosa-7,16,18,20-tetraenyl]-2-methoxycyclohexyl] acetate?

The canonical SMILES for [(1R)-4-[(2R,3S,6R,7E,10R,15S,16E,18E,20E,22S)-23-[6-[2-(2-formamidopiperidin-1-yl)-2-oxoacetyl]-6-hydroxyoxan-2-yl]-3-hydroxy-9,10,22-trimethoxy-2,6,8,12,15,21-hexamethyl-5,11-dioxotricosa-7,16,18,20-tetraenyl]-2-methoxycyclohexyl] acetate is COC1CC(C[C@@H](C)[C@@H](O)CC(=O)[C@H](C)/C=C(\C)C(OC)[C@@H](OC)C(=O)C(C)CC[C@H](C)/C=C/C=C/C=C(\C)[C@H](CC2CCCC(O)(C(=O)C(=O)N3CCCCC3NC=O)O2)OC)CC[C@H]1OC(C)=O.

What is the InChIKey of [(1R)-4-[(2R,3S,6R,7E,10R,15S,16E,18E,20E,22S)-23-[6-[2-(2-formamidopiperidin-1-yl)-2-oxoacetyl]-6-hydroxyoxan-2-yl]-3-hydroxy-9,10,22-trimethoxy-2,6,8,12,15,21-hexamethyl-5,11-dioxotricosa-7,16,18,20-tetraenyl]-2-methoxycyclohexyl] acetate?

The InChIKey is OAJKWVURIMLKBL-NXQJYOMVSA-N. The full InChI is InChI=1S/C54H86N2O14/c1-34(18-13-12-14-19-35(2)46(65-8)31-42-20-17-26-54(64,70-42)52(62)53(63)56-27-16-15-21-48(56)55-33-57)22-23-36(3)49(61)51(68-11)50(67-10)39(6)28-37(4)43(59)32-44(60)38(5)29-41-24-25-45(69-40(7)58)47(30-41)66-9/h12-14,18-19,28,33-34,36-38,41-42,44-48,50-51,60,64H,15-17,20-27,29-32H2,1-11H3,(H,55,57)/b14-12+,18-13+,35-19+,39-28+/t34-,36?,37-,38-,41?,42?,44+,45-,46+,47?,48?,50?,51+,54?/m1/s1.

What are the key properties of [(1R)-4-[(2R,3S,6R,7E,10R,15S,16E,18E,20E,22S)-23-[6-[2-(2-formamidopiperidin-1-yl)-2-oxoacetyl]-6-hydroxyoxan-2-yl]-3-hydroxy-9,10,22-trimethoxy-2,6,8,12,15,21-hexamethyl-5,11-dioxotricosa-7,16,18,20-tetraenyl]-2-methoxycyclohexyl] acetate?

Where does this data come from?

All data for [(1R)-4-[(2R,3S,6R,7E,10R,15S,16E,18E,20E,22S)-23-[6-[2-(2-formamidopiperidin-1-yl)-2-oxoacetyl]-6-hydroxyoxan-2-yl]-3-hydroxy-9,10,22-trimethoxy-2,6,8,12,15,21-hexamethyl-5,11-dioxotricosa-7,16,18,20-tetraenyl]-2-methoxycyclohexyl] acetate is sourced from PubChem (CID 143042000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).