7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one

C21H28O4 — CID 15558373

IUPAC7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one
SMILESCC12OC(=O)C34CCC5C(CC=C6CC(O)CCC65C)C3(CCC14)O2
InChIInChI=1S/C21H28O4/c1-18-8-5-13(22)11-12(18)3-4-15-14(18)6-9-20-16-7-10-21(15,20)25-19(16,2)24-17(20)23/h3,13-16,22H,4-11H2,1-2H3
InChIKeyNASKFPKLPIQGLM-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.33
Rot. Bonds

About 7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one

7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one (PubChem CID 15558373) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one.

Molecular Properties

Compound Name7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one
PubChem CID15558373
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one
SMILESCC12OC(=O)C34CCC5C(CC=C6CC(O)CCC65C)C3(CCC14)O2
InChIInChI=1S/C21H28O4/c1-18-8-5-13(22)11-12(18)3-4-15-14(18)6-9-20-16-7-10-21(15,20)25-19(16,2)24-17(20)23/h3,13-16,22H,4-11H2,1-2H3
InChIKeyNASKFPKLPIQGLM-UHFFFAOYSA-N
XLogP3.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
(3S,9S,13S,14S,17Z)-17-ethylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
CID 145498725
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(14R)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 2748164
(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
(3S,10R,13S,17S)-17-bromo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934576
(3S,8S,9S,10R,13S,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 162918626
(10R,13S)-3-hydroxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 17386583
(3R,8S,9R,10R,13S,14S,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 124902421
(5R)-5-[(3S,8R,9R,10R,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one
CID 124767388
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 7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one?
The IUPAC name of 7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one (CID 15558373) is 7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one.
What is the SMILES notation for 7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one?
The canonical SMILES for 7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one is CC12OC(=O)C34CCC5C(CC=C6CC(O)CCC65C)C3(CCC14)O2.
What is the InChIKey of 7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one?
The InChIKey is NASKFPKLPIQGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-18-8-5-13(22)11-12(18)3-4-15-14(18)6-9-20-16-7-10-21(15,20)25-19(16,2)24-17(20)23/h3,13-16,22H,4-11H2,1-2H3.
What are the key properties of 7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one?
7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one has a molecular weight of 344.45 g/mol, XLogP of 3.33, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one is sourced from PubChem (CID 15558373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).