1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol

C20H34O3 — CID 10381480

IUPAC1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
SMILESCC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@](C)(C(O)CO)C=C3CC[C@H]12
InChIInChI=1S/C20H34O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16-,17?,19+,20+/m1/s1
InChIKeyNCAZLDCEJHFJDT-YZVGQRMHSA-N
MW322.49 g/mol
LogP3.28
Rot. Bonds2

About 1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol

1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol (PubChem CID 10381480) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
PubChem CID10381480
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
SMILESCC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@](C)(C(O)CO)C=C3CC[C@H]12
InChIInChI=1S/C20H34O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16-,17?,19+,20+/m1/s1
InChIKeyNCAZLDCEJHFJDT-YZVGQRMHSA-N
XLogP3.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
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 1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol (CID 10381480) is 1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol is CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@](C)(C(O)CO)C=C3CC[C@H]12.
What is the InChIKey of 1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol?
The InChIKey is NCAZLDCEJHFJDT-YZVGQRMHSA-N. The full InChI is InChI=1S/C20H34O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16-,17?,19+,20+/m1/s1.
What are the key properties of 1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol?
1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol has a molecular weight of 322.49 g/mol, XLogP of 3.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol is sourced from PubChem (CID 10381480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).