(2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene

C20H36 — CID 6857485

IUPAC(2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene
SMILESCC(C)[C@H]1CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CCC[C@]23C)C1
InChIInChI=1S/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1
InChIKeySTIVVCHBLMGYSL-ZYNAIFEFSA-N
MW276.51 g/mol
LogP6.30
Rot. Bonds1

About (2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene

(2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene (PubChem CID 6857485) has the molecular formula C20H36 and a molecular weight of 276.51 g/mol. Its IUPAC name is (2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene.

Molecular Properties

Compound Name(2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene
PubChem CID6857485
Molecular FormulaC20H36
Molecular Weight276.51 g/mol
Exact Mass276.28
IUPAC Name(2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene
SMILESCC(C)[C@H]1CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CCC[C@]23C)C1
InChIInChI=1S/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1
InChIKeySTIVVCHBLMGYSL-ZYNAIFEFSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.51
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene?
The IUPAC name of (2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene (CID 6857485) is (2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene.
What is the SMILES notation for (2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene?
The canonical SMILES for (2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene is CC(C)[C@H]1CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CCC[C@]23C)C1.
What is the InChIKey of (2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene?
The InChIKey is STIVVCHBLMGYSL-ZYNAIFEFSA-N. The full InChI is InChI=1S/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1.
What are the key properties of (2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene?
(2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene has a molecular weight of 276.51 g/mol, XLogP of 6.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,4bR,8aS,10aS)-4b,8,8-trimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene is sourced from PubChem (CID 6857485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).