(4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol

C20H28O3 — CID 163007863

IUPAC(4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol
SMILESCC(C)c1c(O)cc2c(c1O)C=C(O)[C@@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H28O3/c1-11(2)16-14(21)10-13-12(17(16)23)9-15(22)18-19(3,4)7-6-8-20(13,18)5/h9-11,18,21-23H,6-8H2,1-5H3/t18-,20-/m1/s1
InChIKeyHNBTUSPEVSBACH-UYAOXDASSA-N
MW316.44 g/mol
LogP5.22
Rot. Bonds1

About (4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol

(4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol (PubChem CID 163007863) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol.

Molecular Properties

Compound Name(4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol
PubChem CID163007863
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol
SMILESCC(C)c1c(O)cc2c(c1O)C=C(O)[C@@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H28O3/c1-11(2)16-14(21)10-13-12(17(16)23)9-15(22)18-19(3,4)7-6-8-20(13,18)5/h9-11,18,21-23H,6-8H2,1-5H3/t18-,20-/m1/s1
InChIKeyHNBTUSPEVSBACH-UYAOXDASSA-N
XLogP5.22
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol?
The IUPAC name of (4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol (CID 163007863) is (4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol.
What is the SMILES notation for (4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol?
The canonical SMILES for (4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol is CC(C)c1c(O)cc2c(c1O)C=C(O)[C@@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol?
The InChIKey is HNBTUSPEVSBACH-UYAOXDASSA-N. The full InChI is InChI=1S/C20H28O3/c1-11(2)16-14(21)10-13-12(17(16)23)9-15(22)18-19(3,4)7-6-8-20(13,18)5/h9-11,18,21-23H,6-8H2,1-5H3/t18-,20-/m1/s1.
What are the key properties of (4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol?
(4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol has a molecular weight of 316.44 g/mol, XLogP of 5.22, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,9-triol is sourced from PubChem (CID 163007863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).