2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate

C24H39NO5 — CID 162974991

IUPAC2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate
SMILESCC1C(=CC(=O)OCCN(C)C)CCC2C1C(=O)CC1C(C)(CO)C(O)CCC21C
InChIInChI=1S/C24H39NO5/c1-15-16(12-21(29)30-11-10-25(4)5)6-7-17-22(15)18(27)13-19-23(17,2)9-8-20(28)24(19,3)14-26/h12,15,17,19-20,22,26,28H,6-11,13-14H2,1-5H3
InChIKeyUKRGCJXIGJFLCC-UHFFFAOYSA-N
MW421.58 g/mol
LogP2.43
Rot. Bonds5

About 2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate

2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate (PubChem CID 162974991) has the molecular formula C24H39NO5 and a molecular weight of 421.58 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate
PubChem CID162974991
Molecular FormulaC24H39NO5
Molecular Weight421.58 g/mol
Exact Mass421.28
IUPAC Name2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate
SMILESCC1C(=CC(=O)OCCN(C)C)CCC2C1C(=O)CC1C(C)(CO)C(O)CCC21C
InChIInChI=1S/C24H39NO5/c1-15-16(12-21(29)30-11-10-25(4)5)6-7-17-22(15)18(27)13-19-23(17,2)9-8-20(28)24(19,3)14-26/h12,15,17,19-20,22,26,28H,6-11,13-14H2,1-5H3
InChIKeyUKRGCJXIGJFLCC-UHFFFAOYSA-N
XLogP2.43
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate (CID 162974991) is 2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate is CC1C(=CC(=O)OCCN(C)C)CCC2C1C(=O)CC1C(C)(CO)C(O)CCC21C.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate?
The InChIKey is UKRGCJXIGJFLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO5/c1-15-16(12-21(29)30-11-10-25(4)5)6-7-17-22(15)18(27)13-19-23(17,2)9-8-20(28)24(19,3)14-26/h12,15,17,19-20,22,26,28H,6-11,13-14H2,1-5H3.
What are the key properties of 2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate?
2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate has a molecular weight of 421.58 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate is sourced from PubChem (CID 162974991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).