(1S,4aS,4bR,10aS)-1,3,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene

C20H32 — CID 157278092

IUPAC(1S,4aS,4bR,10aS)-1,3,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene
SMILESCC1C[C@H](C)[C@@H]2CC=C3C=C(C(C)C)CC[C@@H]3[C@@]2(C)C1
InChIInChI=1S/C20H32/c1-13(2)16-6-9-19-17(11-16)7-8-18-15(4)10-14(3)12-20(18,19)5/h7,11,13-15,18-19H,6,8-10,12H2,1-5H3/t14?,15-,18-,19-,20-/m0/s1
InChIKeyAKQCYMSXZCTUNY-ZGYJVDLSSA-N
MW272.48 g/mol
LogP6.00
Rot. Bonds1

About (1S,4aS,4bR,10aS)-1,3,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene

(1S,4aS,4bR,10aS)-1,3,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene (PubChem CID 157278092) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (1S,4aS,4bR,10aS)-1,3,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene.

Molecular Properties

Compound Name(1S,4aS,4bR,10aS)-1,3,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene
PubChem CID157278092
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(1S,4aS,4bR,10aS)-1,3,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene
SMILESCC1C[C@H](C)[C@@H]2CC=C3C=C(C(C)C)CC[C@@H]3[C@@]2(C)C1
InChIInChI=1S/C20H32/c1-13(2)16-6-9-19-17(11-16)7-8-18-15(4)10-14(3)12-20(18,19)5/h7,11,13-15,18-19H,6,8-10,12H2,1-5H3/t14?,15-,18-,19-,20-/m0/s1
InChIKeyAKQCYMSXZCTUNY-ZGYJVDLSSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1S,4aS,4bR,10aS)-1,3,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene with MolForge

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Related Compounds

[(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
(4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthren-1-yl)oxy-methyl-nitrosophosphane
CID 143482292
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,4bR,10aS)-1,3,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene?
The IUPAC name of (1S,4aS,4bR,10aS)-1,3,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene (CID 157278092) is (1S,4aS,4bR,10aS)-1,3,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene.
What is the SMILES notation for (1S,4aS,4bR,10aS)-1,3,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene?
The canonical SMILES for (1S,4aS,4bR,10aS)-1,3,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene is CC1C[C@H](C)[C@@H]2CC=C3C=C(C(C)C)CC[C@@H]3[C@@]2(C)C1.
What is the InChIKey of (1S,4aS,4bR,10aS)-1,3,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene?
The InChIKey is AKQCYMSXZCTUNY-ZGYJVDLSSA-N. The full InChI is InChI=1S/C20H32/c1-13(2)16-6-9-19-17(11-16)7-8-18-15(4)10-14(3)12-20(18,19)5/h7,11,13-15,18-19H,6,8-10,12H2,1-5H3/t14?,15-,18-,19-,20-/m0/s1.
What are the key properties of (1S,4aS,4bR,10aS)-1,3,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene?
(1S,4aS,4bR,10aS)-1,3,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene has a molecular weight of 272.48 g/mol, XLogP of 6.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,4bR,10aS)-1,3,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene is sourced from PubChem (CID 157278092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).