[2-hydroxy-1-[6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate

C22H36O5 — CID 162966693

IUPAC[2-hydroxy-1-[6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate
SMILESCC(=O)OC(CO)C1(C)C=C2CCC3C(C)(CO)CC(O)CC3(C)C2CC1
InChIInChI=1S/C22H36O5/c1-14(25)27-19(12-23)20(2)8-7-17-15(9-20)5-6-18-21(3,13-24)10-16(26)11-22(17,18)4/h9,16-19,23-24,26H,5-8,10-13H2,1-4H3
InChIKeyGZEJNAZZGALFJP-UHFFFAOYSA-N
MW380.53 g/mol
LogP2.82
Rot. Bonds4

About [2-hydroxy-1-[6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate

[2-hydroxy-1-[6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate (PubChem CID 162966693) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [2-hydroxy-1-[6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-hydroxy-1-[6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate
PubChem CID162966693
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[2-hydroxy-1-[6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate
SMILESCC(=O)OC(CO)C1(C)C=C2CCC3C(C)(CO)CC(O)CC3(C)C2CC1
InChIInChI=1S/C22H36O5/c1-14(25)27-19(12-23)20(2)8-7-17-15(9-20)5-6-18-21(3,13-24)10-16(26)11-22(17,18)4/h9,16-19,23-24,26H,5-8,10-13H2,1-4H3
InChIKeyGZEJNAZZGALFJP-UHFFFAOYSA-N
XLogP2.82
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-hydroxy-1-[6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate with MolForge

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Related Compounds

1-[(2S,4bS,8R)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 146159101
(1R)-1-[(2S,4aS,4bS,6R,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 162893127
(1S)-1-[(2R,4aS,4bR,6R,8S,8aR)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 171666828
(1S)-1-[(2S,4aR,4bS,6R,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 162893126
[(1S,4aS,4bR,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 12042488
(3R,4aR,4bS,7R,10aR)-7-ethenyl-1,1-bis(hydroxymethyl)-4a,7-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol
CID 101289577
(1R)-1-[(2S,4aS,4bS,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 163044807
2-[2-hydroxy-1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162881258
[2-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate
CID 162859498
1-(6,7-dihydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-2-hydroxyethanone
CID 162849684
1-[(2R,4aS,4bR,8aR)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 102051967
(7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl acetate
CID 14264136

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-1-[6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate?
The IUPAC name of [2-hydroxy-1-[6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate (CID 162966693) is [2-hydroxy-1-[6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate.
What is the SMILES notation for [2-hydroxy-1-[6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate?
The canonical SMILES for [2-hydroxy-1-[6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate is CC(=O)OC(CO)C1(C)C=C2CCC3C(C)(CO)CC(O)CC3(C)C2CC1.
What is the InChIKey of [2-hydroxy-1-[6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate?
The InChIKey is GZEJNAZZGALFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5/c1-14(25)27-19(12-23)20(2)8-7-17-15(9-20)5-6-18-21(3,13-24)10-16(26)11-22(17,18)4/h9,16-19,23-24,26H,5-8,10-13H2,1-4H3.
What are the key properties of [2-hydroxy-1-[6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate?
[2-hydroxy-1-[6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate has a molecular weight of 380.53 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-1-[6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate is sourced from PubChem (CID 162966693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).