(6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one

C26H34O — CID 50908923

IUPAC(6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one
SMILESO=C1C2C3CC(C2C2C4CCC(C12)C1C4[C@H]2CC[C@H]1C2)C1C3[C@H]2CC[C@@H]1C2
InChIInChI=1S/C26H34O/c27-26-24-15-6-5-14(18-10-1-2-11(7-10)19(15)18)22(24)23-16-9-17(25(23)26)21-13-4-3-12(8-13)20(16)21/h10-25H,1-9H2/t10-,11-,12+,13-,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?/m0/s1
InChIKeyYJUVCBGGFBYMBC-LZOQEFOHSA-N
MW362.56 g/mol
LogP5.05
Rot. Bonds

About (6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one

(6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one (PubChem CID 50908923) has the molecular formula C26H34O and a molecular weight of 362.56 g/mol. Its IUPAC name is (6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one.

Molecular Properties

Compound Name(6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one
PubChem CID50908923
Molecular FormulaC26H34O
Molecular Weight362.56 g/mol
Exact Mass362.26
IUPAC Name(6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one
SMILESO=C1C2C3CC(C2C2C4CCC(C12)C1C4[C@H]2CC[C@H]1C2)C1C3[C@H]2CC[C@@H]1C2
InChIInChI=1S/C26H34O/c27-26-24-15-6-5-14(18-10-1-2-11(7-10)19(15)18)22(24)23-16-9-17(25(23)26)21-13-4-3-12(8-13)20(16)21/h10-25H,1-9H2/t10-,11-,12+,13-,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?/m0/s1
InChIKeyYJUVCBGGFBYMBC-LZOQEFOHSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Related Compounds

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CID 124710529
(1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
CID 11287707
(1S,2S,3R,5R,6R,7R,9R,10R)-pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 124710584
(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
CID 98477807
(1S,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 129463355
(1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99845185
(7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one
CID 154938203
ethane;pentacyclo[9.2.1.14,7.02,10.03,8]pentadecane
CID 91554389
(4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane
CID 59904064
(1R,3R,4R,5S,6S,8S)-tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-diol
CID 10774199
(1R,2R,5S,8S)-tricyclo[3.3.0.02,8]octan-3-one
CID 124707475
(1R,5S)-tricyclo[3.3.0.02,8]octan-3-one
CID 12546431

Frequently Asked Questions

What is the IUPAC name of (6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one?
The IUPAC name of (6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one (CID 50908923) is (6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one.
What is the SMILES notation for (6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one?
The canonical SMILES for (6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one is O=C1C2C3CC(C2C2C4CCC(C12)C1C4[C@H]2CC[C@H]1C2)C1C3[C@H]2CC[C@@H]1C2.
What is the InChIKey of (6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one?
The InChIKey is YJUVCBGGFBYMBC-LZOQEFOHSA-N. The full InChI is InChI=1S/C26H34O/c27-26-24-15-6-5-14(18-10-1-2-11(7-10)19(15)18)22(24)23-16-9-17(25(23)26)21-13-4-3-12(8-13)20(16)21/h10-25H,1-9H2/t10-,11-,12+,13-,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?/m0/s1.
What are the key properties of (6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one?
(6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one has a molecular weight of 362.56 g/mol, XLogP of 5.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one is sourced from PubChem (CID 50908923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).