(5S,8R,9S,10S,13S,14S)-2,2,4,4,16,16-hexadeuterio-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione

C19H28O2 — CID 171379376

IUPAC(5S,8R,9S,10S,13S,14S)-2,2,4,4,16,16-hexadeuterio-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[2H]C1([2H])C[C@]2(C)[C@H]3CC[C@]4(C)C(=O)C([2H])([2H])C[C@H]4[C@@H]3CC[C@H]2C([2H])([2H])C1=O
InChIInChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1/i6D2,7D2,11D2
InChIKeyRAJWOBJTTGJROA-IHYKTQSJSA-N
MW294.47 g/mol
LogP4.17
Rot. Bonds

About (5S,8R,9S,10S,13S,14S)-2,2,4,4,16,16-hexadeuterio-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione

(5S,8R,9S,10S,13S,14S)-2,2,4,4,16,16-hexadeuterio-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 171379376) has the molecular formula C19H28O2 and a molecular weight of 294.47 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14S)-2,2,4,4,16,16-hexadeuterio-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(5S,8R,9S,10S,13S,14S)-2,2,4,4,16,16-hexadeuterio-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID171379376
Molecular FormulaC19H28O2
Molecular Weight294.47 g/mol
Exact Mass294.25
IUPAC Name(5S,8R,9S,10S,13S,14S)-2,2,4,4,16,16-hexadeuterio-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[2H]C1([2H])C[C@]2(C)[C@H]3CC[C@]4(C)C(=O)C([2H])([2H])C[C@H]4[C@@H]3CC[C@H]2C([2H])([2H])C1=O
InChIInChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1/i6D2,7D2,11D2
InChIKeyRAJWOBJTTGJROA-IHYKTQSJSA-N
XLogP4.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5S,8R,9S,10S,13S,14S)-2,2,4,4,16,16-hexadeuterio-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14S)-2,2,4,4,16,16-hexadeuterio-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (5S,8R,9S,10S,13S,14S)-2,2,4,4,16,16-hexadeuterio-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 171379376) is (5S,8R,9S,10S,13S,14S)-2,2,4,4,16,16-hexadeuterio-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (5S,8R,9S,10S,13S,14S)-2,2,4,4,16,16-hexadeuterio-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (5S,8R,9S,10S,13S,14S)-2,2,4,4,16,16-hexadeuterio-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione is [2H]C1([2H])C[C@]2(C)[C@H]3CC[C@]4(C)C(=O)C([2H])([2H])C[C@H]4[C@@H]3CC[C@H]2C([2H])([2H])C1=O.
What is the InChIKey of (5S,8R,9S,10S,13S,14S)-2,2,4,4,16,16-hexadeuterio-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is RAJWOBJTTGJROA-IHYKTQSJSA-N. The full InChI is InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1/i6D2,7D2,11D2.
What are the key properties of (5S,8R,9S,10S,13S,14S)-2,2,4,4,16,16-hexadeuterio-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(5S,8R,9S,10S,13S,14S)-2,2,4,4,16,16-hexadeuterio-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 294.47 g/mol, XLogP of 4.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13S,14S)-2,2,4,4,16,16-hexadeuterio-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 171379376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).