10,14-dimethyl-17,20,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-ene-7,21-diol

C21H30O5 — CID 21054047

IUPAC10,14-dimethyl-17,20,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-ene-7,21-diol
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)C3C4COC3OC12C(O)O4
InChIInChI=1S/C21H30O5/c1-19-7-5-12(22)9-11(19)3-4-14-13(19)6-8-20(2)16-15-10-24-17(16)26-21(14,20)18(23)25-15/h3,12-18,22-23H,4-10H2,1-2H3
InChIKeyRDZXKBCQYWCSCU-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.36
Rot. Bonds

About 10,14-dimethyl-17,20,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-ene-7,21-diol

10,14-dimethyl-17,20,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-ene-7,21-diol (PubChem CID 21054047) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 10,14-dimethyl-17,20,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-ene-7,21-diol.

Molecular Properties

Compound Name10,14-dimethyl-17,20,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-ene-7,21-diol
PubChem CID21054047
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name10,14-dimethyl-17,20,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-ene-7,21-diol
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)C3C4COC3OC12C(O)O4
InChIInChI=1S/C21H30O5/c1-19-7-5-12(22)9-11(19)3-4-14-13(19)6-8-20(2)16-15-10-24-17(16)26-21(14,20)18(23)25-15/h3,12-18,22-23H,4-10H2,1-2H3
InChIKeyRDZXKBCQYWCSCU-UHFFFAOYSA-N
XLogP2.36
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,8R,9S,10R,13R,14S,17S)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867964
(1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol
CID 132553533
(14R)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 2748164
(3S,8R,10R,13S,14S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 146888028
(3R,8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 95560712
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229
(17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 131965784
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255
(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91425385
(3R,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7088395
3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one
CID 4168540
(3S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one
CID 45033667

Frequently Asked Questions

What is the IUPAC name of 10,14-dimethyl-17,20,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-ene-7,21-diol?
The IUPAC name of 10,14-dimethyl-17,20,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-ene-7,21-diol (CID 21054047) is 10,14-dimethyl-17,20,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-ene-7,21-diol.
What is the SMILES notation for 10,14-dimethyl-17,20,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-ene-7,21-diol?
The canonical SMILES for 10,14-dimethyl-17,20,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-ene-7,21-diol is CC12CCC(O)CC1=CCC1C2CCC2(C)C3C4COC3OC12C(O)O4.
What is the InChIKey of 10,14-dimethyl-17,20,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-ene-7,21-diol?
The InChIKey is RDZXKBCQYWCSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-19-7-5-12(22)9-11(19)3-4-14-13(19)6-8-20(2)16-15-10-24-17(16)26-21(14,20)18(23)25-15/h3,12-18,22-23H,4-10H2,1-2H3.
What are the key properties of 10,14-dimethyl-17,20,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-ene-7,21-diol?
10,14-dimethyl-17,20,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-ene-7,21-diol has a molecular weight of 362.47 g/mol, XLogP of 2.36, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,14-dimethyl-17,20,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-ene-7,21-diol is sourced from PubChem (CID 21054047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).