(2S,4S,13S,15R)-29-chlorodecacyclo[14.6.6.65,12.23,14.02,15.04,13.06,11.017,22.023,28.031,36]hexatriaconta-6,8,10,17,19,21,23,25,27,29,31,33,35-tridecaene

C36H27Cl — CID 99947330

IUPAC(2S,4S,13S,15R)-29-chlorodecacyclo[14.6.6.65,12.23,14.02,15.04,13.06,11.017,22.023,28.031,36]hexatriaconta-6,8,10,17,19,21,23,25,27,29,31,33,35-tridecaene
SMILESClC1=CC2[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C1[C@@H]1C3c4ccccc4C(c4ccccc43)[C@@H]21
InChIInChI=1S/C36H27Cl/c37-27-17-26-32-28-18-9-1-5-13-22(18)30(23-14-6-2-10-19(23)28)35(32)34(27)36-31-24-15-7-3-11-20(24)29(33(26)36)21-12-4-8-16-25(21)31/h1-17,26,28-36H/t26?,28?,29?,30?,31?,32-,33-,34?,35-,36+/m1/s1
InChIKeyKAXAVPHOMPMETI-GMQHHVQJSA-N
MW495.07 g/mol
LogP8.42
Rot. Bonds

About (2S,4S,13S,15R)-29-chlorodecacyclo[14.6.6.65,12.23,14.02,15.04,13.06,11.017,22.023,28.031,36]hexatriaconta-6,8,10,17,19,21,23,25,27,29,31,33,35-tridecaene

(2S,4S,13S,15R)-29-chlorodecacyclo[14.6.6.65,12.23,14.02,15.04,13.06,11.017,22.023,28.031,36]hexatriaconta-6,8,10,17,19,21,23,25,27,29,31,33,35-tridecaene (PubChem CID 99947330) has the molecular formula C36H27Cl and a molecular weight of 495.07 g/mol. Its IUPAC name is (2S,4S,13S,15R)-29-chlorodecacyclo[14.6.6.65,12.23,14.02,15.04,13.06,11.017,22.023,28.031,36]hexatriaconta-6,8,10,17,19,21,23,25,27,29,31,33,35-tridecaene.

Molecular Properties

Compound Name(2S,4S,13S,15R)-29-chlorodecacyclo[14.6.6.65,12.23,14.02,15.04,13.06,11.017,22.023,28.031,36]hexatriaconta-6,8,10,17,19,21,23,25,27,29,31,33,35-tridecaene
PubChem CID99947330
Molecular FormulaC36H27Cl
Molecular Weight495.07 g/mol
Exact Mass494.18
IUPAC Name(2S,4S,13S,15R)-29-chlorodecacyclo[14.6.6.65,12.23,14.02,15.04,13.06,11.017,22.023,28.031,36]hexatriaconta-6,8,10,17,19,21,23,25,27,29,31,33,35-tridecaene
SMILESClC1=CC2[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C1[C@@H]1C3c4ccccc4C(c4ccccc43)[C@@H]21
InChIInChI=1S/C36H27Cl/c37-27-17-26-32-28-18-9-1-5-13-22(18)30(23-14-6-2-10-19(23)28)35(32)34(27)36-31-24-15-7-3-11-20(24)29(33(26)36)21-12-4-8-16-25(21)31/h1-17,26,28-36H/t26?,28?,29?,30?,31?,32-,33-,34?,35-,36+/m1/s1
InChIKeyKAXAVPHOMPMETI-GMQHHVQJSA-N
XLogP8.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.07
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (2S,4S,13S,15R)-29-chlorodecacyclo[14.6.6.65,12.23,14.02,15.04,13.06,11.017,22.023,28.031,36]hexatriaconta-6,8,10,17,19,21,23,25,27,29,31,33,35-tridecaene with MolForge

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Related Compounds

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(2R,4R,13R,15R)-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-6,8,10,17,19,21,23,25,27,29,31,33-dodecaene-3,14-dione
CID 99943945
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heptacyclo[16.6.0.02,9.03,8.010,17.011,16.019,24]tetracosa-3,5,7,11,13,15,19,21,23-nonaene
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(2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one
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Frequently Asked Questions

What is the IUPAC name of (2S,4S,13S,15R)-29-chlorodecacyclo[14.6.6.65,12.23,14.02,15.04,13.06,11.017,22.023,28.031,36]hexatriaconta-6,8,10,17,19,21,23,25,27,29,31,33,35-tridecaene?
The IUPAC name of (2S,4S,13S,15R)-29-chlorodecacyclo[14.6.6.65,12.23,14.02,15.04,13.06,11.017,22.023,28.031,36]hexatriaconta-6,8,10,17,19,21,23,25,27,29,31,33,35-tridecaene (CID 99947330) is (2S,4S,13S,15R)-29-chlorodecacyclo[14.6.6.65,12.23,14.02,15.04,13.06,11.017,22.023,28.031,36]hexatriaconta-6,8,10,17,19,21,23,25,27,29,31,33,35-tridecaene.
What is the SMILES notation for (2S,4S,13S,15R)-29-chlorodecacyclo[14.6.6.65,12.23,14.02,15.04,13.06,11.017,22.023,28.031,36]hexatriaconta-6,8,10,17,19,21,23,25,27,29,31,33,35-tridecaene?
The canonical SMILES for (2S,4S,13S,15R)-29-chlorodecacyclo[14.6.6.65,12.23,14.02,15.04,13.06,11.017,22.023,28.031,36]hexatriaconta-6,8,10,17,19,21,23,25,27,29,31,33,35-tridecaene is ClC1=CC2[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C1[C@@H]1C3c4ccccc4C(c4ccccc43)[C@@H]21.
What is the InChIKey of (2S,4S,13S,15R)-29-chlorodecacyclo[14.6.6.65,12.23,14.02,15.04,13.06,11.017,22.023,28.031,36]hexatriaconta-6,8,10,17,19,21,23,25,27,29,31,33,35-tridecaene?
The InChIKey is KAXAVPHOMPMETI-GMQHHVQJSA-N. The full InChI is InChI=1S/C36H27Cl/c37-27-17-26-32-28-18-9-1-5-13-22(18)30(23-14-6-2-10-19(23)28)35(32)34(27)36-31-24-15-7-3-11-20(24)29(33(26)36)21-12-4-8-16-25(21)31/h1-17,26,28-36H/t26?,28?,29?,30?,31?,32-,33-,34?,35-,36+/m1/s1.
What are the key properties of (2S,4S,13S,15R)-29-chlorodecacyclo[14.6.6.65,12.23,14.02,15.04,13.06,11.017,22.023,28.031,36]hexatriaconta-6,8,10,17,19,21,23,25,27,29,31,33,35-tridecaene?
(2S,4S,13S,15R)-29-chlorodecacyclo[14.6.6.65,12.23,14.02,15.04,13.06,11.017,22.023,28.031,36]hexatriaconta-6,8,10,17,19,21,23,25,27,29,31,33,35-tridecaene has a molecular weight of 495.07 g/mol, XLogP of 8.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,13S,15R)-29-chlorodecacyclo[14.6.6.65,12.23,14.02,15.04,13.06,11.017,22.023,28.031,36]hexatriaconta-6,8,10,17,19,21,23,25,27,29,31,33,35-tridecaene is sourced from PubChem (CID 99947330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).