9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene

C28H48O2 — CID 155223711

IUPAC9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
SMILESCOCC12CCCC1C1CCC3C(C)(CCC4C(C)(C)C(OC)CCC43C)C1CC2
InChIInChI=1S/C28H48O2/c1-25(2)22-12-15-26(3)20-11-17-28(18-29-5)14-7-8-21(28)19(20)9-10-23(26)27(22,4)16-13-24(25)30-6/h19-24H,7-18H2,1-6H3
InChIKeyPXLINNITBSHHTB-UHFFFAOYSA-N
MW416.69 g/mol
LogP7.11
Rot. Bonds3

About 9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene

9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene (PubChem CID 155223711) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is 9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene.

Molecular Properties

Compound Name9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
PubChem CID155223711
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
SMILESCOCC12CCCC1C1CCC3C(C)(CCC4C(C)(C)C(OC)CCC43C)C1CC2
InChIInChI=1S/C28H48O2/c1-25(2)22-12-15-26(3)20-11-17-28(18-29-5)14-7-8-21(28)19(20)9-10-23(26)27(22,4)16-13-24(25)30-6/h19-24H,7-18H2,1-6H3
InChIKeyPXLINNITBSHHTB-UHFFFAOYSA-N
XLogP7.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3a-ethyl-5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
CID 145495276
4-[[(11aS)-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 144662626
(3a-formamido-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl) 3,3-dimethyl-4-oxobutanoate
CID 143847178
(5b,11a-dimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methanol;prop-1-ene
CID 143591302
(3a-formyl-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate;1-(4-methoxyphenyl)-N-methylmethanamine;prop-1-ene
CID 145477782
5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene)
CID 145494973
(13bR)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-amine
CID 145361762
3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene
CID 143723527
3a-(1-methoxybutoxymethyl)-5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene;ethane;prop-1-ene
CID 143591415
4-[[8a-(carbamoylamino)-4,4,6a,14b-tetramethyl-1,2,3,4a,5,6,6a,6b,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 143847191
2-[2-[9-(3-carboxy-3-methylbutanoyl)oxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethynyl]cyclopentene-1-carboxylic acid
CID 143815758
3a-(hydroxymethyl)-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;ethane;propane
CID 143563743

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene?
The IUPAC name of 9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene (CID 155223711) is 9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene.
What is the SMILES notation for 9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene?
The canonical SMILES for 9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene is COCC12CCCC1C1CCC3C(C)(CCC4C(C)(C)C(OC)CCC43C)C1CC2.
What is the InChIKey of 9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene?
The InChIKey is PXLINNITBSHHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2/c1-25(2)22-12-15-26(3)20-11-17-28(18-29-5)14-7-8-21(28)19(20)9-10-23(26)27(22,4)16-13-24(25)30-6/h19-24H,7-18H2,1-6H3.
What are the key properties of 9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene?
9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene has a molecular weight of 416.69 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene is sourced from PubChem (CID 155223711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).