(4aS,4bR)-8-deuterio-7-[(2S)-1-deuteriopropan-2-yl]-1,1,4a-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene

C20H32 — CID 10989467

IUPAC(4aS,4bR)-8-deuterio-7-[(2S)-1-deuteriopropan-2-yl]-1,1,4a-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene
SMILES[2H]C[C@H](C)C1=C([2H])C2=CCC3C(C)(C)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18?,20+/m0/s1/i1D,13D/t14-,17+,18?,20-/m1
InChIKeyBBPXZLJCPUPNGH-IUMKMTOTSA-N
MW274.49 g/mol
LogP6.14
Rot. Bonds2

About (4aS,4bR)-8-deuterio-7-[(2S)-1-deuteriopropan-2-yl]-1,1,4a-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene

(4aS,4bR)-8-deuterio-7-[(2S)-1-deuteriopropan-2-yl]-1,1,4a-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene (PubChem CID 10989467) has the molecular formula C20H32 and a molecular weight of 274.49 g/mol. Its IUPAC name is (4aS,4bR)-8-deuterio-7-[(2S)-1-deuteriopropan-2-yl]-1,1,4a-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene.

Molecular Properties

Compound Name(4aS,4bR)-8-deuterio-7-[(2S)-1-deuteriopropan-2-yl]-1,1,4a-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene
PubChem CID10989467
Molecular FormulaC20H32
Molecular Weight274.49 g/mol
Exact Mass274.26
IUPAC Name(4aS,4bR)-8-deuterio-7-[(2S)-1-deuteriopropan-2-yl]-1,1,4a-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene
SMILES[2H]C[C@H](C)C1=C([2H])C2=CCC3C(C)(C)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18?,20+/m0/s1/i1D,13D/t14-,17+,18?,20-/m1
InChIKeyBBPXZLJCPUPNGH-IUMKMTOTSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.49
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(4R,4aR,4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-4-ol
CID 101049010
[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methanamine
CID 67777006
(1R,4aR,4bR,10aR)-1-(iodomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene
CID 102381702
(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 118395392
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 25099
(1R,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;manganese
CID 11394172
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;barium(2+)
CID 21118173
sodium (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 23678979
methyl (1S,4aS,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 26079670
(1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 67303501
(1R,4aR,4bS,10aS)-N-[2-[[(1R,4aR,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 124766993
methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 18649185

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR)-8-deuterio-7-[(2S)-1-deuteriopropan-2-yl]-1,1,4a-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene?
The IUPAC name of (4aS,4bR)-8-deuterio-7-[(2S)-1-deuteriopropan-2-yl]-1,1,4a-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene (CID 10989467) is (4aS,4bR)-8-deuterio-7-[(2S)-1-deuteriopropan-2-yl]-1,1,4a-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene.
What is the SMILES notation for (4aS,4bR)-8-deuterio-7-[(2S)-1-deuteriopropan-2-yl]-1,1,4a-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene?
The canonical SMILES for (4aS,4bR)-8-deuterio-7-[(2S)-1-deuteriopropan-2-yl]-1,1,4a-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene is [2H]C[C@H](C)C1=C([2H])C2=CCC3C(C)(C)CCC[C@]3(C)[C@H]2CC1.
What is the InChIKey of (4aS,4bR)-8-deuterio-7-[(2S)-1-deuteriopropan-2-yl]-1,1,4a-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene?
The InChIKey is BBPXZLJCPUPNGH-IUMKMTOTSA-N. The full InChI is InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18?,20+/m0/s1/i1D,13D/t14-,17+,18?,20-/m1.
What are the key properties of (4aS,4bR)-8-deuterio-7-[(2S)-1-deuteriopropan-2-yl]-1,1,4a-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene?
(4aS,4bR)-8-deuterio-7-[(2S)-1-deuteriopropan-2-yl]-1,1,4a-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene has a molecular weight of 274.49 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR)-8-deuterio-7-[(2S)-1-deuteriopropan-2-yl]-1,1,4a-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene is sourced from PubChem (CID 10989467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).