[(4bS,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate

C26H38N2O3 — CID 91806867

IUPAC[(4bS,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate
SMILESCC#C[C@@]1(O)CC[C@]2(CC)c3ccc(OC(=O)N(C)CCCN(C)C)cc3CC[C@@H]2C1
InChIInChI=1S/C26H38N2O3/c1-6-13-25(30)14-15-26(7-2)21(19-25)10-9-20-18-22(11-12-23(20)26)31-24(29)28(5)17-8-16-27(3)4/h11-12,18,21,30H,7-10,14-17,19H2,1-5H3/t21-,25-,26+/m1/s1
InChIKeyGABPJBNZYTYCLP-QGDZQMKYSA-N
MW426.60 g/mol
LogP4.22
Rot. Bonds6

About [(4bS,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate

[(4bS,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate (PubChem CID 91806867) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is [(4bS,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate.

Molecular Properties

Compound Name[(4bS,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate
PubChem CID91806867
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name[(4bS,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate
SMILESCC#C[C@@]1(O)CC[C@]2(CC)c3ccc(OC(=O)N(C)CCCN(C)C)cc3CC[C@@H]2C1
InChIInChI=1S/C26H38N2O3/c1-6-13-25(30)14-15-26(7-2)21(19-25)10-9-20-18-22(11-12-23(20)26)31-24(29)28(5)17-8-16-27(3)4/h11-12,18,21,30H,7-10,14-17,19H2,1-5H3/t21-,25-,26+/m1/s1
InChIKeyGABPJBNZYTYCLP-QGDZQMKYSA-N
XLogP4.22
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4bS,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate?
The IUPAC name of [(4bS,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate (CID 91806867) is [(4bS,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate.
What is the SMILES notation for [(4bS,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate?
The canonical SMILES for [(4bS,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate is CC#C[C@@]1(O)CC[C@]2(CC)c3ccc(OC(=O)N(C)CCCN(C)C)cc3CC[C@@H]2C1.
What is the InChIKey of [(4bS,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate?
The InChIKey is GABPJBNZYTYCLP-QGDZQMKYSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-6-13-25(30)14-15-26(7-2)21(19-25)10-9-20-18-22(11-12-23(20)26)31-24(29)28(5)17-8-16-27(3)4/h11-12,18,21,30H,7-10,14-17,19H2,1-5H3/t21-,25-,26+/m1/s1.
What are the key properties of [(4bS,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate?
[(4bS,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate has a molecular weight of 426.60 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate is sourced from PubChem (CID 91806867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).