[(8R,9R,10S,13R,14S)-3-methoxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-13-yl]methanediol

C19H32O3 — CID 141341927

IUPAC[(8R,9R,10S,13R,14S)-3-methoxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-13-yl]methanediol
SMILESCOC1CC[C@H]2C(CC[C@@H]3[C@@H]2CC[C@]2(C(O)O)CCC[C@@H]32)C1
InChIInChI=1S/C19H32O3/c1-22-13-5-7-14-12(11-13)4-6-16-15(14)8-10-19(18(20)21)9-2-3-17(16)19/h12-18,20-21H,2-11H2,1H3/t12?,13?,14-,15+,16+,17-,19+/m0/s1
InChIKeyMYESBUSBHNODRO-DWNMYBFWSA-N
MW308.46 g/mol
LogP3.33
Rot. Bonds2

About [(8R,9R,10S,13R,14S)-3-methoxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-13-yl]methanediol

[(8R,9R,10S,13R,14S)-3-methoxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-13-yl]methanediol (PubChem CID 141341927) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is [(8R,9R,10S,13R,14S)-3-methoxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-13-yl]methanediol.

Molecular Properties

Compound Name[(8R,9R,10S,13R,14S)-3-methoxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-13-yl]methanediol
PubChem CID141341927
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name[(8R,9R,10S,13R,14S)-3-methoxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-13-yl]methanediol
SMILESCOC1CC[C@H]2C(CC[C@@H]3[C@@H]2CC[C@]2(C(O)O)CCC[C@@H]32)C1
InChIInChI=1S/C19H32O3/c1-22-13-5-7-14-12(11-13)4-6-16-15(14)8-10-19(18(20)21)9-2-3-17(16)19/h12-18,20-21H,2-11H2,1H3/t12?,13?,14-,15+,16+,17-,19+/m0/s1
InChIKeyMYESBUSBHNODRO-DWNMYBFWSA-N
XLogP3.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(8R,9R,10S,13R,14S)-3-methoxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-13-yl]methanediol with MolForge

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Related Compounds

[(8S,9R,10S,13R,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanediol
CID 56979425
1,6-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 121446270
(2S)-2-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propane-1,1-diol
CID 118147016
(1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carboxylic acid
CID 129231859
1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol
CID 163383696
(2S,3S,5S,8R,9R,10S,13S,14S)-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 138552108
1-(6-ethyl-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)ethanol
CID 155751356
acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 173234052
[(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 132938144
2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate
CID 140607692
[(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol
CID 69251055
(2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 56625350

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S,13R,14S)-3-methoxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-13-yl]methanediol?
The IUPAC name of [(8R,9R,10S,13R,14S)-3-methoxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-13-yl]methanediol (CID 141341927) is [(8R,9R,10S,13R,14S)-3-methoxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-13-yl]methanediol.
What is the SMILES notation for [(8R,9R,10S,13R,14S)-3-methoxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-13-yl]methanediol?
The canonical SMILES for [(8R,9R,10S,13R,14S)-3-methoxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-13-yl]methanediol is COC1CC[C@H]2C(CC[C@@H]3[C@@H]2CC[C@]2(C(O)O)CCC[C@@H]32)C1.
What is the InChIKey of [(8R,9R,10S,13R,14S)-3-methoxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-13-yl]methanediol?
The InChIKey is MYESBUSBHNODRO-DWNMYBFWSA-N. The full InChI is InChI=1S/C19H32O3/c1-22-13-5-7-14-12(11-13)4-6-16-15(14)8-10-19(18(20)21)9-2-3-17(16)19/h12-18,20-21H,2-11H2,1H3/t12?,13?,14-,15+,16+,17-,19+/m0/s1.
What are the key properties of [(8R,9R,10S,13R,14S)-3-methoxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-13-yl]methanediol?
[(8R,9R,10S,13R,14S)-3-methoxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-13-yl]methanediol has a molecular weight of 308.46 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10S,13R,14S)-3-methoxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-13-yl]methanediol is sourced from PubChem (CID 141341927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).