(3S,5aS,6aS,8R,11bR)-3-(hydroxymethyl)-3-methyl-1,2,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydrocyclopenta[a]anthracen-8-ol

C19H32O2 — CID 126552287

IUPAC(3S,5aS,6aS,8R,11bR)-3-(hydroxymethyl)-3-methyl-1,2,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydrocyclopenta[a]anthracen-8-ol
SMILESC[C@]1(CO)CC[C@@H]2C3CC4CC[C@@H](O)C[C@@H]4C[C@@H]3CCC21
InChIInChI=1S/C19H32O2/c1-19(11-20)7-6-16-17-10-12-2-4-15(21)9-14(12)8-13(17)3-5-18(16)19/h12-18,20-21H,2-11H2,1H3/t12?,13-,14-,15+,16+,17?,18?,19+/m0/s1
InChIKeyVJHRQNJWNUCXIY-VRSQKYFUSA-N
MW292.46 g/mol
LogP3.61
Rot. Bonds1

About (3S,5aS,6aS,8R,11bR)-3-(hydroxymethyl)-3-methyl-1,2,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydrocyclopenta[a]anthracen-8-ol

(3S,5aS,6aS,8R,11bR)-3-(hydroxymethyl)-3-methyl-1,2,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydrocyclopenta[a]anthracen-8-ol (PubChem CID 126552287) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (3S,5aS,6aS,8R,11bR)-3-(hydroxymethyl)-3-methyl-1,2,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydrocyclopenta[a]anthracen-8-ol.

Molecular Properties

Compound Name(3S,5aS,6aS,8R,11bR)-3-(hydroxymethyl)-3-methyl-1,2,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydrocyclopenta[a]anthracen-8-ol
PubChem CID126552287
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(3S,5aS,6aS,8R,11bR)-3-(hydroxymethyl)-3-methyl-1,2,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydrocyclopenta[a]anthracen-8-ol
SMILESC[C@]1(CO)CC[C@@H]2C3CC4CC[C@@H](O)C[C@@H]4C[C@@H]3CCC21
InChIInChI=1S/C19H32O2/c1-19(11-20)7-6-16-17-10-12-2-4-15(21)9-14(12)8-13(17)3-5-18(16)19/h12-18,20-21H,2-11H2,1H3/t12?,13-,14-,15+,16+,17?,18?,19+/m0/s1
InChIKeyVJHRQNJWNUCXIY-VRSQKYFUSA-N
XLogP3.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,5aS,6aS,8R,11bR)-3-(hydroxymethyl)-3-methyl-1,2,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydrocyclopenta[a]anthracen-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5aS,6aS,8R,11bR)-3-(hydroxymethyl)-3-methyl-1,2,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydrocyclopenta[a]anthracen-8-ol?
The IUPAC name of (3S,5aS,6aS,8R,11bR)-3-(hydroxymethyl)-3-methyl-1,2,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydrocyclopenta[a]anthracen-8-ol (CID 126552287) is (3S,5aS,6aS,8R,11bR)-3-(hydroxymethyl)-3-methyl-1,2,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydrocyclopenta[a]anthracen-8-ol.
What is the SMILES notation for (3S,5aS,6aS,8R,11bR)-3-(hydroxymethyl)-3-methyl-1,2,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydrocyclopenta[a]anthracen-8-ol?
The canonical SMILES for (3S,5aS,6aS,8R,11bR)-3-(hydroxymethyl)-3-methyl-1,2,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydrocyclopenta[a]anthracen-8-ol is C[C@]1(CO)CC[C@@H]2C3CC4CC[C@@H](O)C[C@@H]4C[C@@H]3CCC21.
What is the InChIKey of (3S,5aS,6aS,8R,11bR)-3-(hydroxymethyl)-3-methyl-1,2,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydrocyclopenta[a]anthracen-8-ol?
The InChIKey is VJHRQNJWNUCXIY-VRSQKYFUSA-N. The full InChI is InChI=1S/C19H32O2/c1-19(11-20)7-6-16-17-10-12-2-4-15(21)9-14(12)8-13(17)3-5-18(16)19/h12-18,20-21H,2-11H2,1H3/t12?,13-,14-,15+,16+,17?,18?,19+/m0/s1.
What are the key properties of (3S,5aS,6aS,8R,11bR)-3-(hydroxymethyl)-3-methyl-1,2,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydrocyclopenta[a]anthracen-8-ol?
(3S,5aS,6aS,8R,11bR)-3-(hydroxymethyl)-3-methyl-1,2,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydrocyclopenta[a]anthracen-8-ol has a molecular weight of 292.46 g/mol, XLogP of 3.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5aS,6aS,8R,11bR)-3-(hydroxymethyl)-3-methyl-1,2,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydrocyclopenta[a]anthracen-8-ol is sourced from PubChem (CID 126552287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).