(1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione

C25H32INO10 — CID 25025235

IUPAC(1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione
SMILESCO[C@@H]1[C@@H](OC)[C@H](O[C@@H]2CC(=O)[C@@H]3CCN(Cc4cc5c(cc43)OCO5)C(=O)[C@H]2O)O[C@H](CI)[C@H]1OC
InChIInChI=1S/C25H32INO10/c1-31-21-19(9-26)37-25(23(33-3)22(21)32-2)36-18-8-15(28)13-4-5-27(24(30)20(18)29)10-12-6-16-17(7-14(12)13)35-11-34-16/h6-7,13,18-23,25,29H,4-5,8-11H2,1-3H3/t13-,18-,19-,20+,21-,22+,23-,25-/m1/s1
InChIKeyVKFBVOWWLQPZBW-RRFQCVKCSA-N
MW633.43 g/mol
LogP1.15
Rot. Bonds6

About (1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione

(1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione (PubChem CID 25025235) has the molecular formula C25H32INO10 and a molecular weight of 633.43 g/mol. Its IUPAC name is (1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione.

Molecular Properties

Compound Name(1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione
PubChem CID25025235
Molecular FormulaC25H32INO10
Molecular Weight633.43 g/mol
Exact Mass633.11
IUPAC Name(1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione
SMILESCO[C@@H]1[C@@H](OC)[C@H](O[C@@H]2CC(=O)[C@@H]3CCN(Cc4cc5c(cc43)OCO5)C(=O)[C@H]2O)O[C@H](CI)[C@H]1OC
InChIInChI=1S/C25H32INO10/c1-31-21-19(9-26)37-25(23(33-3)22(21)32-2)36-18-8-15(28)13-4-5-27(24(30)20(18)29)10-12-6-16-17(7-14(12)13)35-11-34-16/h6-7,13,18-23,25,29H,4-5,8-11H2,1-3H3/t13-,18-,19-,20+,21-,22+,23-,25-/m1/s1
InChIKeyVKFBVOWWLQPZBW-RRFQCVKCSA-N
XLogP1.15
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.43
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate
CID 15376469
[(1R,14S,15R)-15-[[(5aR,6S,8R,9R,9aS)-9-methoxy-8-methyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepin-6-yl]oxy]-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-14-yl] acetate
CID 25025234
[(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate
CID 139089575
(1R)-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione
CID 102210969
(1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one
CID 11681976
(1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol
CID 638261
benzyl (2R,5R,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate
CID 101171933
benzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate
CID 101171929
(7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde
CID 142963218
17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid
CID 155533758
(1R,15S,17R,18S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-17,18-diol
CID 906431
dimethyl (10R)-4,6-dioxatetracyclo[7.4.0.03,7.010,13]trideca-1,3(7),8-triene-11,12-dicarboxylate
CID 70986389

Frequently Asked Questions

What is the IUPAC name of (1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione?
The IUPAC name of (1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione (CID 25025235) is (1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione.
What is the SMILES notation for (1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione?
The canonical SMILES for (1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione is CO[C@@H]1[C@@H](OC)[C@H](O[C@@H]2CC(=O)[C@@H]3CCN(Cc4cc5c(cc43)OCO5)C(=O)[C@H]2O)O[C@H](CI)[C@H]1OC.
What is the InChIKey of (1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione?
The InChIKey is VKFBVOWWLQPZBW-RRFQCVKCSA-N. The full InChI is InChI=1S/C25H32INO10/c1-31-21-19(9-26)37-25(23(33-3)22(21)32-2)36-18-8-15(28)13-4-5-27(24(30)20(18)29)10-12-6-16-17(7-14(12)13)35-11-34-16/h6-7,13,18-23,25,29H,4-5,8-11H2,1-3H3/t13-,18-,19-,20+,21-,22+,23-,25-/m1/s1.
What are the key properties of (1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione?
(1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione has a molecular weight of 633.43 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione is sourced from PubChem (CID 25025235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).