1-[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]piperidine-4-carboxylic acid

C28H36N2O7 — CID 88529450

IUPAC1-[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]piperidine-4-carboxylic acid
SMILESC[C@H]1C(O)=C(C(=O)N2CCC(C(=O)O)CC2)C[C@@]2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]12CCN3CC1CC1
InChIInChI=1S/C28H36N2O7/c1-15-23(32)19(25(34)29-9-6-17(7-10-29)26(35)36)13-28(37)21-12-18-4-5-20(31)24(33)22(18)27(15,28)8-11-30(21)14-16-2-3-16/h4-5,15-17,21,31-33,37H,2-3,6-14H2,1H3,(H,35,36)/t15-,21+,27+,28+/m0/s1
InChIKeyFIKBLYRGEFZQDF-CPDDIUBASA-N
MW512.60 g/mol
LogP2.28
Rot. Bonds4

About 1-[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]piperidine-4-carboxylic acid

1-[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]piperidine-4-carboxylic acid (PubChem CID 88529450) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is 1-[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]piperidine-4-carboxylic acid
PubChem CID88529450
Molecular FormulaC28H36N2O7
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC Name1-[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]piperidine-4-carboxylic acid
SMILESC[C@H]1C(O)=C(C(=O)N2CCC(C(=O)O)CC2)C[C@@]2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]12CCN3CC1CC1
InChIInChI=1S/C28H36N2O7/c1-15-23(32)19(25(34)29-9-6-17(7-10-29)26(35)36)13-28(37)21-12-18-4-5-20(31)24(33)22(18)27(15,28)8-11-30(21)14-16-2-3-16/h4-5,15-17,21,31-33,37H,2-3,6-14H2,1H3,(H,35,36)/t15-,21+,27+,28+/m0/s1
InChIKeyFIKBLYRGEFZQDF-CPDDIUBASA-N
XLogP2.28
TPSA141.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 88529466
methyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate
CID 88529444
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carboxylic acid
CID 11675121
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-6-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 67949182
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
(1R,2R,13S,14R)-24-(cyclopropylmethyl)-13,19,20-trihydroxy-2-methyl-7-phenyl-4,8,9,24-tetrazahexacyclo[12.7.3.01,13.03,11.05,9.016,21]tetracosa-3(11),4,6,16(21),17,19-hexaen-10-one
CID 88529435
(1R,9R,10S,13R)-13-amino-17-(cyclopropylmethyl)-3-methoxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 70829888
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-[4-(dimethylamino)phenyl]-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 54718276
2-[[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 71129168
1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-3-carboxylic acid
CID 11591320
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 54718299
1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-4-carboxamide
CID 58615159

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]piperidine-4-carboxylic acid (CID 88529450) is 1-[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]piperidine-4-carboxylic acid is C[C@H]1C(O)=C(C(=O)N2CCC(C(=O)O)CC2)C[C@@]2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]12CCN3CC1CC1.
What is the InChIKey of 1-[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is FIKBLYRGEFZQDF-CPDDIUBASA-N. The full InChI is InChI=1S/C28H36N2O7/c1-15-23(32)19(25(34)29-9-6-17(7-10-29)26(35)36)13-28(37)21-12-18-4-5-20(31)24(33)22(18)27(15,28)8-11-30(21)14-16-2-3-16/h4-5,15-17,21,31-33,37H,2-3,6-14H2,1H3,(H,35,36)/t15-,21+,27+,28+/m0/s1.
What are the key properties of 1-[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]piperidine-4-carboxylic acid?
1-[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 512.60 g/mol, XLogP of 2.28, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 88529450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).