[(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylstannane

C23H38OSn — CID 134879674

IUPAC[(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylstannane
SMILESCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C([Sn](C)(C)C)=CC[C@@H]32)C1
InChIInChI=1S/C20H29O.3CH3.Sn/c1-19-10-4-5-17(19)16-7-6-14-13-15(21-3)8-12-20(14,2)18(16)9-11-19;;;;/h4,6,15-18H,5,7-9,11-13H2,1-3H3;3*1H3;/t15-,16-,17-,18-,19-,20-;;;;/m0..../s1
InChIKeyQYBZYSGAZZOCJV-NXFSRZNFSA-N
MW449.27 g/mol
LogP6.38
Rot. Bonds2

About [(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylstannane

[(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylstannane (PubChem CID 134879674) has the molecular formula C23H38OSn and a molecular weight of 449.27 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylstannane.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylstannane
PubChem CID134879674
Molecular FormulaC23H38OSn
Molecular Weight449.27 g/mol
Exact Mass450.19
IUPAC Name[(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylstannane
SMILESCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C([Sn](C)(C)C)=CC[C@@H]32)C1
InChIInChI=1S/C20H29O.3CH3.Sn/c1-19-10-4-5-17(19)16-7-6-14-13-15(21-3)8-12-20(14,2)18(16)9-11-19;;;;/h4,6,15-18H,5,7-9,11-13H2,1-3H3;3*1H3;/t15-,16-,17-,18-,19-,20-;;;;/m0..../s1
InChIKeyQYBZYSGAZZOCJV-NXFSRZNFSA-N
XLogP6.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.27
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylstannane with MolForge

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Related Compounds

Cholesterol
CID 5997
Stigmasterol
CID 5280794
(-)-beta-Sitosterol
CID 222284
Campesterol
CID 173183
Desmosterol
CID 439577
gamma-Sitosterol
CID 457801
24(S)-Hydroxycholesterol
CID 121948
(25R)-26-Hydroxycholesterol
CID 123976
Isofucosterol
CID 5281326
Fucosterol
CID 5281328
Epicholesterol
CID 5283629
Phytosterols
CID 12303662

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylstannane?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylstannane (CID 134879674) is [(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylstannane.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylstannane?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylstannane is CO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C([Sn](C)(C)C)=CC[C@@H]32)C1.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylstannane?
The InChIKey is QYBZYSGAZZOCJV-NXFSRZNFSA-N. The full InChI is InChI=1S/C20H29O.3CH3.Sn/c1-19-10-4-5-17(19)16-7-6-14-13-15(21-3)8-12-20(14,2)18(16)9-11-19;;;;/h4,6,15-18H,5,7-9,11-13H2,1-3H3;3*1H3;/t15-,16-,17-,18-,19-,20-;;;;/m0..../s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylstannane?
[(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylstannane has a molecular weight of 449.27 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylstannane is sourced from PubChem (CID 134879674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).