1-[2-[6-[(3E,5E,7E,9S,15E,17R,21S)-22-[4-[amino(methylamino)amino]-3-methoxycyclohexyl]-13-methoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol

C52H88N4O11 — CID 143657104

IUPAC1-[2-[6-[(3E,5E,7E,9S,15E,17R,21S)-22-[4-[amino(methylamino)amino]-3-methoxycyclohexyl]-13-methoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol
SMILESCNN(N)C1CCC(C[C@@H](C)CCC(=O)[C@H](C)/C=C(\C)CC(OC)C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\C)CCC2CCC(C)C(O)(C(=O)C(=O)N3CCCCC3C(=O)O)O2)CC1OC.CO
InChIInChI=1S/C51H84N4O10.CH4O/c1-33(19-23-41-24-21-39(7)51(62,65-41)48(58)49(59)54-27-15-14-18-43(54)50(60)61)16-12-11-13-17-34(2)28-38(6)47(57)46(64-10)31-36(4)29-37(5)44(56)26-20-35(3)30-40-22-25-42(55(52)53-8)45(32-40)63-9;1-2/h11-13,16-17,29,34-35,37-43,45-46,53,62H,14-15,18-28,30-32,52H2,1-10H3,(H,60,61);2H,1H3/b12-11+,17-13+,33-16+,36-29+;/t34-,35+,37-,38?,39?,40?,41?,42?,43?,45?,46?,51?;/m1./s1
InChIKeyGRJFGAGRDKCKDL-ACUVCTQHSA-N
MW945.29 g/mol
LogP7.06
Rot. Bonds26

About 1-[2-[6-[(3E,5E,7E,9S,15E,17R,21S)-22-[4-[amino(methylamino)amino]-3-methoxycyclohexyl]-13-methoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol

1-[2-[6-[(3E,5E,7E,9S,15E,17R,21S)-22-[4-[amino(methylamino)amino]-3-methoxycyclohexyl]-13-methoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol (PubChem CID 143657104) has the molecular formula C52H88N4O11 and a molecular weight of 945.29 g/mol. Its IUPAC name is 1-[2-[6-[(3E,5E,7E,9S,15E,17R,21S)-22-[4-[amino(methylamino)amino]-3-methoxycyclohexyl]-13-methoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol.

Molecular Properties

Compound Name1-[2-[6-[(3E,5E,7E,9S,15E,17R,21S)-22-[4-[amino(methylamino)amino]-3-methoxycyclohexyl]-13-methoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol
PubChem CID143657104
Molecular FormulaC52H88N4O11
Molecular Weight945.29 g/mol
Exact Mass944.64
IUPAC Name1-[2-[6-[(3E,5E,7E,9S,15E,17R,21S)-22-[4-[amino(methylamino)amino]-3-methoxycyclohexyl]-13-methoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol
SMILESCNN(N)C1CCC(C[C@@H](C)CCC(=O)[C@H](C)/C=C(\C)CC(OC)C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\C)CCC2CCC(C)C(O)(C(=O)C(=O)N3CCCCC3C(=O)O)O2)CC1OC.CO
InChIInChI=1S/C51H84N4O10.CH4O/c1-33(19-23-41-24-21-39(7)51(62,65-41)48(58)49(59)54-27-15-14-18-43(54)50(60)61)16-12-11-13-17-34(2)28-38(6)47(57)46(64-10)31-36(4)29-37(5)44(56)26-20-35(3)30-40-22-25-42(55(52)53-8)45(32-40)63-9;1-2/h11-13,16-17,29,34-35,37-43,45-46,53,62H,14-15,18-28,30-32,52H2,1-10H3,(H,60,61);2H,1H3/b12-11+,17-13+,33-16+,36-29+;/t34-,35+,37-,38?,39?,40?,41?,42?,43?,45?,46?,51?;/m1./s1
InChIKeyGRJFGAGRDKCKDL-ACUVCTQHSA-N
XLogP7.06
TPSA218.26 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.29
LogP ≤ 57.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[2-[6-[(3E,5E,7E,9S,15E,17R,21S)-22-[4-[amino(methylamino)amino]-3-methoxycyclohexyl]-13-methoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[(3E,5E,7E,9S,15E,17R,21S)-22-[4-[amino(methylamino)amino]-3-methoxycyclohexyl]-13-methoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol?
The IUPAC name of 1-[2-[6-[(3E,5E,7E,9S,15E,17R,21S)-22-[4-[amino(methylamino)amino]-3-methoxycyclohexyl]-13-methoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol (CID 143657104) is 1-[2-[6-[(3E,5E,7E,9S,15E,17R,21S)-22-[4-[amino(methylamino)amino]-3-methoxycyclohexyl]-13-methoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol.
What is the SMILES notation for 1-[2-[6-[(3E,5E,7E,9S,15E,17R,21S)-22-[4-[amino(methylamino)amino]-3-methoxycyclohexyl]-13-methoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol?
The canonical SMILES for 1-[2-[6-[(3E,5E,7E,9S,15E,17R,21S)-22-[4-[amino(methylamino)amino]-3-methoxycyclohexyl]-13-methoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol is CNN(N)C1CCC(C[C@@H](C)CCC(=O)[C@H](C)/C=C(\C)CC(OC)C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\C)CCC2CCC(C)C(O)(C(=O)C(=O)N3CCCCC3C(=O)O)O2)CC1OC.CO.
What is the InChIKey of 1-[2-[6-[(3E,5E,7E,9S,15E,17R,21S)-22-[4-[amino(methylamino)amino]-3-methoxycyclohexyl]-13-methoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol?
The InChIKey is GRJFGAGRDKCKDL-ACUVCTQHSA-N. The full InChI is InChI=1S/C51H84N4O10.CH4O/c1-33(19-23-41-24-21-39(7)51(62,65-41)48(58)49(59)54-27-15-14-18-43(54)50(60)61)16-12-11-13-17-34(2)28-38(6)47(57)46(64-10)31-36(4)29-37(5)44(56)26-20-35(3)30-40-22-25-42(55(52)53-8)45(32-40)63-9;1-2/h11-13,16-17,29,34-35,37-43,45-46,53,62H,14-15,18-28,30-32,52H2,1-10H3,(H,60,61);2H,1H3/b12-11+,17-13+,33-16+,36-29+;/t34-,35+,37-,38?,39?,40?,41?,42?,43?,45?,46?,51?;/m1./s1.
What are the key properties of 1-[2-[6-[(3E,5E,7E,9S,15E,17R,21S)-22-[4-[amino(methylamino)amino]-3-methoxycyclohexyl]-13-methoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol?
1-[2-[6-[(3E,5E,7E,9S,15E,17R,21S)-22-[4-[amino(methylamino)amino]-3-methoxycyclohexyl]-13-methoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol has a molecular weight of 945.29 g/mol, XLogP of 7.06, 26 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[(3E,5E,7E,9S,15E,17R,21S)-22-[4-[amino(methylamino)amino]-3-methoxycyclohexyl]-13-methoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol is sourced from PubChem (CID 143657104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).