cis-(1S,3S)-N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide

C28H39NO9 — CID 139935419

IUPACcis-(1S,3S)-N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)[C@H]4[C@H](CC(C)C)C4(C)C)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C28H39NO9/c1-12(2)11-15-17(27(15,4)5)24(33)29-18-19(30)14-9-10-16(13(3)22(14)37-25(18)34)36-26-21(32)20(31)23(35-8)28(6,7)38-26/h9-10,12,15,17,20-21,23,26,30-32H,11H2,1-8H3,(H,29,33)/t15-,17+,20-,21+,23+,26+/m0/s1
InChIKeyOICPWKZJBZKXLC-NIIUQPMNSA-N
MW533.62 g/mol
LogP3.31
Rot. Bonds7

About cis-(1S,3S)-N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide

cis-(1S,3S)-N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide (PubChem CID 139935419) has the molecular formula C28H39NO9 and a molecular weight of 533.62 g/mol. Its IUPAC name is cis-(1S,3S)-N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3S)-N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide
PubChem CID139935419
Molecular FormulaC28H39NO9
Molecular Weight533.62 g/mol
Exact Mass533.26
IUPAC Namecis-(1S,3S)-N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)[C@H]4[C@H](CC(C)C)C4(C)C)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C28H39NO9/c1-12(2)11-15-17(27(15,4)5)24(33)29-18-19(30)14-9-10-16(13(3)22(14)37-25(18)34)36-26-21(32)20(31)23(35-8)28(6,7)38-26/h9-10,12,15,17,20-21,23,26,30-32H,11H2,1-8H3,(H,29,33)/t15-,17+,20-,21+,23+,26+/m0/s1
InChIKeyOICPWKZJBZKXLC-NIIUQPMNSA-N
XLogP3.31
TPSA147.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze cis-(1S,3S)-N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 54707155
[(3R,4S,5R,6R)-6-[3-(cyclopentanecarbonylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 71770548
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 71770671
[6-[3-[[5-[[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate
CID 175663304
[(4R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 54713167
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[3-(4-propan-2-ylphenyl)benzoyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 139494337
[(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 139494438
[(3R,4S,5R,6R)-6-[3-[[4-fluoro-3-(3-methylbut-2-enyl)benzoyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 137425202
[(2R,3R,4R,5R)-4-carbamoyloxy-2-[3-(4-chlorobutanoylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6,6-dimethyloxan-3-yl] 4-chlorobutanoate
CID 57342431
sodium 4-[[7-[(2R,3S,4S,5S)-4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenolate
CID 54740844
sodium 4-[[7-[(3R,4S,5R)-4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenolate
CID 54723343
N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide
CID 139494626

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,3S)-N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide (CID 139935419) is cis-(1S,3S)-N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,3S)-N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,3S)-N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide is CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)[C@H]4[C@H](CC(C)C)C4(C)C)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of cis-(1S,3S)-N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide?
The InChIKey is OICPWKZJBZKXLC-NIIUQPMNSA-N. The full InChI is InChI=1S/C28H39NO9/c1-12(2)11-15-17(27(15,4)5)24(33)29-18-19(30)14-9-10-16(13(3)22(14)37-25(18)34)36-26-21(32)20(31)23(35-8)28(6,7)38-26/h9-10,12,15,17,20-21,23,26,30-32H,11H2,1-8H3,(H,29,33)/t15-,17+,20-,21+,23+,26+/m0/s1.
What are the key properties of cis-(1S,3S)-N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide?
cis-(1S,3S)-N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide has a molecular weight of 533.62 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 139935419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).