(1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol

C23H26O6 — CID 10525276

IUPAC(1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol
SMILES[3H]CC([3H])(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@]3([3H])O)O1
InChIInChI=1S/C23H26O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,11,16,20-22,24H,8,10H2,1-4H3/t16-,20-,21+,22-/m1/s1/i1T,11T,22T/t11?,16-,20-,21+,22-
InChIKeyDXCKHRBKTCFJEP-ZTCYMZGHSA-N
MW404.48 g/mol
LogP3.63
Rot. Bonds4

About (1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol

(1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol (PubChem CID 10525276) has the molecular formula C23H26O6 and a molecular weight of 404.48 g/mol. Its IUPAC name is (1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol.

Molecular Properties

Compound Name(1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol
PubChem CID10525276
Molecular FormulaC23H26O6
Molecular Weight404.48 g/mol
Exact Mass404.20
IUPAC Name(1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol
SMILES[3H]CC([3H])(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@]3([3H])O)O1
InChIInChI=1S/C23H26O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,11,16,20-22,24H,8,10H2,1-4H3/t16-,20-,21+,22-/m1/s1/i1T,11T,22T/t11?,16-,20-,21+,22-
InChIKeyDXCKHRBKTCFJEP-ZTCYMZGHSA-N
XLogP3.63
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate
CID 71457424
(1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaene;(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol
CID 158447470
16,17-dimethoxy-12-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate
CID 143678971
(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol;(1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one
CID 159547024
(1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one
CID 162933952
(1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 71232427
acetic acid;bis((1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one)
CID 139066538
(1S,13S)-6-[(2R)-1-hydroxy-2-(125I)iodopropan-2-yl]-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 71487369
(6R)-6-[(2S)-2-hydroxy-1-(123I)iodopropan-2-yl]-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 86302437
(1S,6R,13S)-6-[(2R)-2-chloro-1-hydroxypropan-2-yl]-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 51506314
2-[(1S,6S,13S)-16,17-dimethoxy-12-oxo-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl]prop-2-enyl acetate
CID 42554652
6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one
CID 163059146

Frequently Asked Questions

What is the IUPAC name of (1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol?
The IUPAC name of (1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol (CID 10525276) is (1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol.
What is the SMILES notation for (1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol?
The canonical SMILES for (1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol is [3H]CC([3H])(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@]3([3H])O)O1.
What is the InChIKey of (1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol?
The InChIKey is DXCKHRBKTCFJEP-ZTCYMZGHSA-N. The full InChI is InChI=1S/C23H26O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,11,16,20-22,24H,8,10H2,1-4H3/t16-,20-,21+,22-/m1/s1/i1T,11T,22T/t11?,16-,20-,21+,22-.
What are the key properties of (1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol?
(1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol has a molecular weight of 404.48 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol is sourced from PubChem (CID 10525276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).