(1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol

C20H34O3 — CID 163193436

IUPAC(1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol
SMILESC[C@@]1(CO)CCC[C@H]2C1=CC[C@H]1C[C@@](C)([C@@H](O)CO)CC[C@@]12C
InChIInChI=1S/C20H34O3/c1-18(17(23)12-21)9-10-20(3)14(11-18)6-7-15-16(20)5-4-8-19(15,2)13-22/h7,14,16-17,21-23H,4-6,8-13H2,1-3H3/t14-,16-,17-,18-,19-,20-/m0/s1
InChIKeyUIHRWFGRWXARFZ-ZXIXUEFNSA-N
MW322.49 g/mol
LogP3.28
Rot. Bonds3

About (1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol

(1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol (PubChem CID 163193436) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol
PubChem CID163193436
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol
SMILESC[C@@]1(CO)CCC[C@H]2C1=CC[C@H]1C[C@@](C)([C@@H](O)CO)CC[C@@]12C
InChIInChI=1S/C20H34O3/c1-18(17(23)12-21)9-10-20(3)14(11-18)6-7-15-16(20)5-4-8-19(15,2)13-22/h7,14,16-17,21-23H,4-6,8-13H2,1-3H3/t14-,16-,17-,18-,19-,20-/m0/s1
InChIKeyUIHRWFGRWXARFZ-ZXIXUEFNSA-N
XLogP3.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol (CID 163193436) is (1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol is C[C@@]1(CO)CCC[C@H]2C1=CC[C@H]1C[C@@](C)([C@@H](O)CO)CC[C@@]12C.
What is the InChIKey of (1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol?
The InChIKey is UIHRWFGRWXARFZ-ZXIXUEFNSA-N. The full InChI is InChI=1S/C20H34O3/c1-18(17(23)12-21)9-10-20(3)14(11-18)6-7-15-16(20)5-4-8-19(15,2)13-22/h7,14,16-17,21-23H,4-6,8-13H2,1-3H3/t14-,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol?
(1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol has a molecular weight of 322.49 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol is sourced from PubChem (CID 163193436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).