(12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol

C21H14O — CID 24766854

IUPAC(12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol
SMILESO[C@H]1c2ccc3ccccc3c2-c2ccc3ccccc3c21
InChIInChI=1S/C21H14O/c22-21-18-12-10-13-5-1-3-7-15(13)19(18)17-11-9-14-6-2-4-8-16(14)20(17)21/h1-12,21-22H/t21-/m0/s1
InChIKeyKVWPHXMOGCUTBP-NRFANRHFSA-N
MW282.34 g/mol
LogP5.06
Rot. Bonds

About (12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol

(12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol (PubChem CID 24766854) has the molecular formula C21H14O and a molecular weight of 282.34 g/mol. Its IUPAC name is (12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol.

Molecular Properties

Compound Name(12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol
PubChem CID24766854
Molecular FormulaC21H14O
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name(12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol
SMILESO[C@H]1c2ccc3ccccc3c2-c2ccc3ccccc3c21
InChIInChI=1S/C21H14O/c22-21-18-12-10-13-5-1-3-7-15(13)19(18)17-11-9-14-6-2-4-8-16(14)20(17)21/h1-12,21-22H/t21-/m0/s1
InChIKeyKVWPHXMOGCUTBP-NRFANRHFSA-N
XLogP5.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.34
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol?
The IUPAC name of (12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol (CID 24766854) is (12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol.
What is the SMILES notation for (12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol?
The canonical SMILES for (12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol is O[C@H]1c2ccc3ccccc3c2-c2ccc3ccccc3c21.
What is the InChIKey of (12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol?
The InChIKey is KVWPHXMOGCUTBP-NRFANRHFSA-N. The full InChI is InChI=1S/C21H14O/c22-21-18-12-10-13-5-1-3-7-15(13)19(18)17-11-9-14-6-2-4-8-16(14)20(17)21/h1-12,21-22H/t21-/m0/s1.
What are the key properties of (12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol?
(12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol has a molecular weight of 282.34 g/mol, XLogP of 5.06, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol is sourced from PubChem (CID 24766854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).