(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate

C23H34N2O3 — CID 123994334

IUPAC(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(C)C(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12
InChIInChI=1S/C23H34N2O3/c1-23-11-10-18-17-7-5-16(28-22(27)25(3)13-12-24-2)14-15(17)4-6-19(18)20(23)8-9-21(23)26/h5,7,14,18-21,24,26H,4,6,8-13H2,1-3H3
InChIKeyXFSUVAMOUWKKKE-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.55
Rot. Bonds4

About (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate

(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate (PubChem CID 123994334) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

Compound Name(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate
PubChem CID123994334
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(C)C(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12
InChIInChI=1S/C23H34N2O3/c1-23-11-10-18-17-7-5-16(28-22(27)25(3)13-12-24-2)14-15(17)4-6-19(18)20(23)8-9-21(23)26/h5,7,14,18-21,24,26H,4,6,8-13H2,1-3H3
InChIKeyXFSUVAMOUWKKKE-UHFFFAOYSA-N
XLogP3.55
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 156742669
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate
CID 21014851
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 58795699
bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate
CID 11158006
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592
(8R,9S,13S,14S,17R)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 174381944
(8R,9S,13S,14S,17S)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 54272991
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy thiohypofluorite
CID 138663973
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate
CID 11197352
[(13R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 53477783

Frequently Asked Questions

What is the IUPAC name of (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate?
The IUPAC name of (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate (CID 123994334) is (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate.
What is the SMILES notation for (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate?
The canonical SMILES for (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate is CNCCN(C)C(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12.
What is the InChIKey of (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate?
The InChIKey is XFSUVAMOUWKKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-23-11-10-18-17-7-5-16(28-22(27)25(3)13-12-24-2)14-15(17)4-6-19(18)20(23)8-9-21(23)26/h5,7,14,18-21,24,26H,4,6,8-13H2,1-3H3.
What are the key properties of (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate?
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 386.54 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 123994334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).