[(6R,7R,10R,13R,17S)-7-acetyloxy-17-ethyl-10,13-dimethyl-3-nitroso-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

C25H39NO5 — CID 91559670

IUPAC[(6R,7R,10R,13R,17S)-7-acetyloxy-17-ethyl-10,13-dimethyl-3-nitroso-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILESCC[C@H]1CCC2C3C(OC(C)=O)[C@H](OC(C)=O)C4CC(N=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H39NO5/c1-6-16-7-8-18-21-19(10-12-24(16,18)4)25(5)11-9-17(26-29)13-20(25)22(30-14(2)27)23(21)31-15(3)28/h16-23H,6-13H2,1-5H3/t16-,17?,18?,19?,20?,21?,22+,23?,24+,25+/m0/s1
InChIKeyDPEYFRBXRQQVRD-RXZGSOBNSA-N
MW433.59 g/mol
LogP5.27
Rot. Bonds4

About [(6R,7R,10R,13R,17S)-7-acetyloxy-17-ethyl-10,13-dimethyl-3-nitroso-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

[(6R,7R,10R,13R,17S)-7-acetyloxy-17-ethyl-10,13-dimethyl-3-nitroso-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate (PubChem CID 91559670) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is [(6R,7R,10R,13R,17S)-7-acetyloxy-17-ethyl-10,13-dimethyl-3-nitroso-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate.

Molecular Properties

Compound Name[(6R,7R,10R,13R,17S)-7-acetyloxy-17-ethyl-10,13-dimethyl-3-nitroso-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
PubChem CID91559670
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Name[(6R,7R,10R,13R,17S)-7-acetyloxy-17-ethyl-10,13-dimethyl-3-nitroso-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILESCC[C@H]1CCC2C3C(OC(C)=O)[C@H](OC(C)=O)C4CC(N=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H39NO5/c1-6-16-7-8-18-21-19(10-12-24(16,18)4)25(5)11-9-17(26-29)13-20(25)22(30-14(2)27)23(21)31-15(3)28/h16-23H,6-13H2,1-5H3/t16-,17?,18?,19?,20?,21?,22+,23?,24+,25+/m0/s1
InChIKeyDPEYFRBXRQQVRD-RXZGSOBNSA-N
XLogP5.27
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(6R,7R,10R,13R,17S)-7-acetyloxy-17-ethyl-10,13-dimethyl-3-nitroso-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate with MolForge

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Related Compounds

ethyl (4R)-4-[(5R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162639955
[(3R,6R,7R,9S,14S,17R)-7-acetyloxy-17-[(2R)-1-cyanopropan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 121369706
(3S,6R,10R,13R,17S)-3-amino-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol
CID 157351276
[(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
CID 118974769
[(3R,6R,7R,8S,9S,14S)-7-acetyloxy-6-ethyl-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 148534177
[(3'aR,4'R,5'R,7'aS)-7'a-methyl-5'-[(1S,2R,4S)-1-methyl-2-(2-oxoethyl)-4-sulfanyloxycyclohexyl]spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
CID 130402746
[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99573683
[(3R,6R,7R,8S,9S,14S)-7-acetyloxy-17-[(2R)-7-cyanoheptan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 145089785
[(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 162820329
(3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 144617066
[(2S,3S,5S,8S,9S,10R,13R,14S,17S)-2,3-diacetyloxy-17-ethyl-10,13-dimethyl-6-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate
CID 70469126
acetic acid;(3R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 21128473

Frequently Asked Questions

What is the IUPAC name of [(6R,7R,10R,13R,17S)-7-acetyloxy-17-ethyl-10,13-dimethyl-3-nitroso-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
The IUPAC name of [(6R,7R,10R,13R,17S)-7-acetyloxy-17-ethyl-10,13-dimethyl-3-nitroso-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate (CID 91559670) is [(6R,7R,10R,13R,17S)-7-acetyloxy-17-ethyl-10,13-dimethyl-3-nitroso-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate.
What is the SMILES notation for [(6R,7R,10R,13R,17S)-7-acetyloxy-17-ethyl-10,13-dimethyl-3-nitroso-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
The canonical SMILES for [(6R,7R,10R,13R,17S)-7-acetyloxy-17-ethyl-10,13-dimethyl-3-nitroso-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate is CC[C@H]1CCC2C3C(OC(C)=O)[C@H](OC(C)=O)C4CC(N=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(6R,7R,10R,13R,17S)-7-acetyloxy-17-ethyl-10,13-dimethyl-3-nitroso-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
The InChIKey is DPEYFRBXRQQVRD-RXZGSOBNSA-N. The full InChI is InChI=1S/C25H39NO5/c1-6-16-7-8-18-21-19(10-12-24(16,18)4)25(5)11-9-17(26-29)13-20(25)22(30-14(2)27)23(21)31-15(3)28/h16-23H,6-13H2,1-5H3/t16-,17?,18?,19?,20?,21?,22+,23?,24+,25+/m0/s1.
What are the key properties of [(6R,7R,10R,13R,17S)-7-acetyloxy-17-ethyl-10,13-dimethyl-3-nitroso-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
[(6R,7R,10R,13R,17S)-7-acetyloxy-17-ethyl-10,13-dimethyl-3-nitroso-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate has a molecular weight of 433.59 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7R,10R,13R,17S)-7-acetyloxy-17-ethyl-10,13-dimethyl-3-nitroso-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate is sourced from PubChem (CID 91559670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).