1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea

C30H45N3O7 — CID 6627109

IUPAC1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea
SMILESCCCNC(=O)N(C)[C@H]1CC(=NOC)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(O)ccc4O[C@@]1(O)[C@H]23
InChIInChI=1S/C30H45N3O7/c1-4-13-31-29(37)33(2)26-18-24(32-39-3)22-16-19(9-5-7-14-34)21(10-6-8-15-35)27-23-17-20(36)11-12-25(23)40-30(26,38)28(22)27/h11-12,16-17,19,21,26-28,34-36,38H,4-10,13-15,18H2,1-3H3,(H,31,37)/t19-,21+,26-,27+,28+,30+/m0/s1
InChIKeyKELZTVBIEHARCU-VMCHVNEXSA-N
MW559.70 g/mol
LogP3.50
Rot. Bonds12

About 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea

1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea (PubChem CID 6627109) has the molecular formula C30H45N3O7 and a molecular weight of 559.70 g/mol. Its IUPAC name is 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea.

Molecular Properties

Compound Name1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea
PubChem CID6627109
Molecular FormulaC30H45N3O7
Molecular Weight559.70 g/mol
Exact Mass559.33
IUPAC Name1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea
SMILESCCCNC(=O)N(C)[C@H]1CC(=NOC)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(O)ccc4O[C@@]1(O)[C@H]23
InChIInChI=1S/C30H45N3O7/c1-4-13-31-29(37)33(2)26-18-24(32-39-3)22-16-19(9-5-7-14-34)21(10-6-8-15-35)27-23-17-20(36)11-12-25(23)40-30(26,38)28(22)27/h11-12,16-17,19,21,26-28,34-36,38H,4-10,13-15,18H2,1-3H3,(H,31,37)/t19-,21+,26-,27+,28+,30+/m0/s1
InChIKeyKELZTVBIEHARCU-VMCHVNEXSA-N
XLogP3.50
TPSA144.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.70
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea with MolForge

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Related Compounds

1-[12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea
CID 3997868
1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea
CID 3576309
3-(1,3-benzodioxol-5-ylmethyl)-1-[12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea
CID 3997793
3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea
CID 6627061
1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1,3-dipropylurea
CID 6627094
1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(1H-indol-2-ylmethyl)-1-methylurea
CID 3254493
1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 3993397
(1S,9S,10S,15R,16R,17S)-10-(5-butyltriazol-1-yl)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol
CID 6627049
1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylurea
CID 6626715
1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(1H-indol-2-ylmethyl)-1-propylurea
CID 4613291
ditert-butyl 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]triazole-4,5-dicarboxylate
CID 5213911
N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylnaphthalene-2-carboxamide
CID 6627367

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea?
The IUPAC name of 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea (CID 6627109) is 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea.
What is the SMILES notation for 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea?
The canonical SMILES for 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea is CCCNC(=O)N(C)[C@H]1CC(=NOC)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(O)ccc4O[C@@]1(O)[C@H]23.
What is the InChIKey of 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea?
The InChIKey is KELZTVBIEHARCU-VMCHVNEXSA-N. The full InChI is InChI=1S/C30H45N3O7/c1-4-13-31-29(37)33(2)26-18-24(32-39-3)22-16-19(9-5-7-14-34)21(10-6-8-15-35)27-23-17-20(36)11-12-25(23)40-30(26,38)28(22)27/h11-12,16-17,19,21,26-28,34-36,38H,4-10,13-15,18H2,1-3H3,(H,31,37)/t19-,21+,26-,27+,28+,30+/m0/s1.
What are the key properties of 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea?
1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea has a molecular weight of 559.70 g/mol, XLogP of 3.50, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9S,10S,15R,16R,17S)-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea is sourced from PubChem (CID 6627109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).