(1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone

C38H48O12 — CID 135941165

IUPAC(1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
SMILESC=C(C)[C@@H]1CC[C@@]23O[C@@H]2[C@H](C[C@]2(C)CC(=O)[C@H](CC(=O)C1)O2)OC(=O)[C@]12CC[C@@H](C(=C)C)CC(=O)C[C@H]4O[C@](C)(CC4=O)C[C@@H](OC3=O)[C@H]1O2
InChIInChI=1S/C38H48O12/c1-19(2)21-7-9-37-31(49-37)29(17-35(5)15-25(41)27(47-35)13-23(39)11-21)46-34(44)38-10-8-22(20(3)4)12-24(40)14-28-26(42)16-36(6,48-28)18-30(32(38)50-38)45-33(37)43/h21-22,27-32H,1,3,7-18H2,2,4-6H3/t21-,22-,27-,28+,29-,30+,31-,32-,35-,36+,37+,38-/m1/s1
InChIKeyJPXGEATUXBZSBO-OBASAHKJSA-N
MW696.79 g/mol
LogP3.78
Rot. Bonds2

About (1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone

(1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone (PubChem CID 135941165) has the molecular formula C38H48O12 and a molecular weight of 696.79 g/mol. Its IUPAC name is (1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone.

Molecular Properties

Compound Name(1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
PubChem CID135941165
Molecular FormulaC38H48O12
Molecular Weight696.79 g/mol
Exact Mass696.31
IUPAC Name(1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
SMILESC=C(C)[C@@H]1CC[C@@]23O[C@@H]2[C@H](C[C@]2(C)CC(=O)[C@H](CC(=O)C1)O2)OC(=O)[C@]12CC[C@@H](C(=C)C)CC(=O)C[C@H]4O[C@](C)(CC4=O)C[C@@H](OC3=O)[C@H]1O2
InChIInChI=1S/C38H48O12/c1-19(2)21-7-9-37-31(49-37)29(17-35(5)15-25(41)27(47-35)13-23(39)11-21)46-34(44)38-10-8-22(20(3)4)12-24(40)14-28-26(42)16-36(6,48-28)18-30(32(38)50-38)45-33(37)43/h21-22,27-32H,1,3,7-18H2,2,4-6H3/t21-,22-,27-,28+,29-,30+,31-,32-,35-,36+,37+,38-/m1/s1
InChIKeyJPXGEATUXBZSBO-OBASAHKJSA-N
XLogP3.78
TPSA164.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.79
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone with MolForge

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Related Compounds

(1R,4R,6S,9R,13S,16R,19R,21S,24S,28S,32S,34S)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
CID 162800785
(1R,4R,6S,9S,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
CID 135921122
(1S,3R,6E,9S,13S,17R)-17-hydroxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione
CID 162852313
[(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate
CID 162888461
6-hydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatetracyclo[11.2.2.01,14.06,10]heptadeca-7,10-diene-9,16-dione
CID 74051741
[(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate
CID 23247588
4-methyl-7-oxabicyclo[2.2.1]heptan-2-one
CID 72814695
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421
methyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate
CID 15478702
(2R,6R,10R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione
CID 23428264
6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one
CID 164910073
(1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione
CID 44567141

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone?
The IUPAC name of (1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone (CID 135941165) is (1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone.
What is the SMILES notation for (1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone?
The canonical SMILES for (1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone is C=C(C)[C@@H]1CC[C@@]23O[C@@H]2[C@H](C[C@]2(C)CC(=O)[C@H](CC(=O)C1)O2)OC(=O)[C@]12CC[C@@H](C(=C)C)CC(=O)C[C@H]4O[C@](C)(CC4=O)C[C@@H](OC3=O)[C@H]1O2.
What is the InChIKey of (1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone?
The InChIKey is JPXGEATUXBZSBO-OBASAHKJSA-N. The full InChI is InChI=1S/C38H48O12/c1-19(2)21-7-9-37-31(49-37)29(17-35(5)15-25(41)27(47-35)13-23(39)11-21)46-34(44)38-10-8-22(20(3)4)12-24(40)14-28-26(42)16-36(6,48-28)18-30(32(38)50-38)45-33(37)43/h21-22,27-32H,1,3,7-18H2,2,4-6H3/t21-,22-,27-,28+,29-,30+,31-,32-,35-,36+,37+,38-/m1/s1.
What are the key properties of (1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone?
(1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone has a molecular weight of 696.79 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone is sourced from PubChem (CID 135941165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).