[(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

C51H77NO13 — CID 91290936

IUPAC[(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
SMILESCOCC(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(=CC(=O)C(C)=CC(C)C=O)[C@H](C)CC2CC[C@@H](O)[C@H](OC)C2)O1)OC
InChIInChI=1S/C51H77NO13/c1-32(24-36(5)44(56)31-61-8)16-12-11-13-17-34(3)45(62-9)28-40-21-19-38(7)51(60,65-40)48(57)49(58)52-23-15-14-18-41(52)50(59)64-46(29-43(55)35(4)25-33(2)30-53)37(6)26-39-20-22-42(54)47(27-39)63-10/h11-13,16-17,25,29-30,32-33,36-42,45,47,54,60H,14-15,18-24,26-28,31H2,1-10H3/t32-,33?,36-,37-,38-,39?,40+,41+,42-,45+,47-,51-/m1/s1
InChIKeyNVUFOOZOLGMNFN-FRVQFWBHSA-N
MW912.17 g/mol
LogP6.76
Rot. Bonds24

About [(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

[(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 91290936) has the molecular formula C51H77NO13 and a molecular weight of 912.17 g/mol. Its IUPAC name is [(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
PubChem CID91290936
Molecular FormulaC51H77NO13
Molecular Weight912.17 g/mol
Exact Mass911.54
IUPAC Name[(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
SMILESCOCC(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(=CC(=O)C(C)=CC(C)C=O)[C@H](C)CC2CC[C@@H](O)[C@H](OC)C2)O1)OC
InChIInChI=1S/C51H77NO13/c1-32(24-36(5)44(56)31-61-8)16-12-11-13-17-34(3)45(62-9)28-40-21-19-38(7)51(60,65-40)48(57)49(58)52-23-15-14-18-41(52)50(59)64-46(29-43(55)35(4)25-33(2)30-53)37(6)26-39-20-22-42(54)47(27-39)63-10/h11-13,16-17,25,29-30,32-33,36-42,45,47,54,60H,14-15,18-24,26-28,31H2,1-10H3/t32-,33?,36-,37-,38-,39?,40+,41+,42-,45+,47-,51-/m1/s1
InChIKeyNVUFOOZOLGMNFN-FRVQFWBHSA-N
XLogP6.76
TPSA192.27 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.17
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?
The IUPAC name of [(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (CID 91290936) is [(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate.
What is the SMILES notation for [(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?
The canonical SMILES for [(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is COCC(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(=CC(=O)C(C)=CC(C)C=O)[C@H](C)CC2CC[C@@H](O)[C@H](OC)C2)O1)OC.
What is the InChIKey of [(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?
The InChIKey is NVUFOOZOLGMNFN-FRVQFWBHSA-N. The full InChI is InChI=1S/C51H77NO13/c1-32(24-36(5)44(56)31-61-8)16-12-11-13-17-34(3)45(62-9)28-40-21-19-38(7)51(60,65-40)48(57)49(58)52-23-15-14-18-41(52)50(59)64-46(29-43(55)35(4)25-33(2)30-53)37(6)26-39-20-22-42(54)47(27-39)63-10/h11-13,16-17,25,29-30,32-33,36-42,45,47,54,60H,14-15,18-24,26-28,31H2,1-10H3/t32-,33?,36-,37-,38-,39?,40+,41+,42-,45+,47-,51-/m1/s1.
What are the key properties of [(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?
[(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 912.17 g/mol, XLogP of 6.76, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 91290936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).