(1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol

C36H36O6 — CID 71580864

IUPAC(1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol
SMILESC=CCc1ccc2c(c1)-c1cc([C@@H](O)[C@H](C)O)ccc1Oc1ccc(CC=C)cc1-c1cc([C@@H](O)[C@H](C)O)ccc1O2
InChIInChI=1S/C36H36O6/c1-5-7-23-9-13-31-27(17-23)29-19-25(35(39)21(3)37)11-15-33(29)42-32-14-10-24(8-6-2)18-28(32)30-20-26(36(40)22(4)38)12-16-34(30)41-31/h5-6,9-22,35-40H,1-2,7-8H2,3-4H3/t21-,22-,35-,36-/m0/s1
InChIKeyIGIPGPRQIZBOFQ-FYQGPRJBSA-N
MW564.68 g/mol
LogP7.20
Rot. Bonds8

About (1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol

(1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol (PubChem CID 71580864) has the molecular formula C36H36O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is (1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol
PubChem CID71580864
Molecular FormulaC36H36O6
Molecular Weight564.68 g/mol
Exact Mass564.25
IUPAC Name(1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol
SMILESC=CCc1ccc2c(c1)-c1cc([C@@H](O)[C@H](C)O)ccc1Oc1ccc(CC=C)cc1-c1cc([C@@H](O)[C@H](C)O)ccc1O2
InChIInChI=1S/C36H36O6/c1-5-7-23-9-13-31-27(17-23)29-19-25(35(39)21(3)37)11-15-33(29)42-32-14-10-24(8-6-2)18-28(32)30-20-26(36(40)22(4)38)12-16-34(30)41-31/h5-6,9-22,35-40H,1-2,7-8H2,3-4H3/t21-,22-,35-,36-/m0/s1
InChIKeyIGIPGPRQIZBOFQ-FYQGPRJBSA-N
XLogP7.20
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol with MolForge

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Related Compounds

Glabridin
CID 124052
Procyanidin B1
CID 11250133
Procyanidin B2
CID 122738
Procyanidin C1
CID 169853
Procyanidin B3
CID 146798
(+)-Licoricidin
CID 480865
Procyanidin B
CID 130556
Glyceollin I
CID 162807
Glabrene
CID 480774
Glyasperin D
CID 480860
Licorisoflavan A
CID 196831
Glyceollin Ii
CID 181883

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol?
The IUPAC name of (1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol (CID 71580864) is (1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol.
What is the SMILES notation for (1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol?
The canonical SMILES for (1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol is C=CCc1ccc2c(c1)-c1cc([C@@H](O)[C@H](C)O)ccc1Oc1ccc(CC=C)cc1-c1cc([C@@H](O)[C@H](C)O)ccc1O2.
What is the InChIKey of (1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol?
The InChIKey is IGIPGPRQIZBOFQ-FYQGPRJBSA-N. The full InChI is InChI=1S/C36H36O6/c1-5-7-23-9-13-31-27(17-23)29-19-25(35(39)21(3)37)11-15-33(29)42-32-14-10-24(8-6-2)18-28(32)30-20-26(36(40)22(4)38)12-16-34(30)41-31/h5-6,9-22,35-40H,1-2,7-8H2,3-4H3/t21-,22-,35-,36-/m0/s1.
What are the key properties of (1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol?
(1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol has a molecular weight of 564.68 g/mol, XLogP of 7.20, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol is sourced from PubChem (CID 71580864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).