3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one

C21H34O2 — CID 163383778

IUPAC3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCOCC1CCC2C(CCC3C2CCC2(C)C(=O)C(C)CC32)C1
InChIInChI=1S/C21H34O2/c1-13-10-19-18-7-5-15-11-14(12-23-3)4-6-16(15)17(18)8-9-21(19,2)20(13)22/h13-19H,4-12H2,1-3H3
InChIKeyGVSHPHCURMGPHM-UHFFFAOYSA-N
MW318.50 g/mol
LogP4.72
Rot. Bonds2

About 3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one

3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 163383778) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID163383778
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCOCC1CCC2C(CCC3C2CCC2(C)C(=O)C(C)CC32)C1
InChIInChI=1S/C21H34O2/c1-13-10-19-18-7-5-15-11-14(12-23-3)4-6-16(15)17(18)8-9-21(19,2)20(13)22/h13-19H,4-12H2,1-3H3
InChIKeyGVSHPHCURMGPHM-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

3-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 142612967
3,3-dimethoxy-13,16-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163530349
(3R,5R,8R,9R,10S,13S,14S,16R)-3-hydroxy-3,13,16-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 153418724
(3S,5S,8R,9R,13S,14S,16S)-3,16-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11300826
1-[3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone
CID 164601326
12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-one
CID 155752461
(1R)-1-[(3S,5R,8R,9R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylethyl]ethanamine
CID 174138485
(1R)-N-benzyl-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine
CID 174138157
N-(5-cyanopyrazin-2-yl)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 166909913
CID 171096819
CID 171096819
2-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-1-oxo-3H-isoindole-5-carbonitrile
CID 174138073
ethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate
CID 167557231

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of 3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 163383778) is 3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for 3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one is COCC1CCC2C(CCC3C2CCC2(C)C(=O)C(C)CC32)C1.
What is the InChIKey of 3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is GVSHPHCURMGPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-13-10-19-18-7-5-15-11-14(12-23-3)4-6-16(15)17(18)8-9-21(19,2)20(13)22/h13-19H,4-12H2,1-3H3.
What are the key properties of 3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one?
3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 318.50 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-13,16-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 163383778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).