2-(10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dioxolane

C23H35NO3 — CID 90715644

IUPAC2-(10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dioxolane
SMILESCC1(C2CCC3C4CCC5C=C(N=O)CCC5(C)C4CCC32C)OCCO1
InChIInChI=1S/C23H35NO3/c1-21-10-8-16(24-25)14-15(21)4-5-17-18-6-7-20(23(3)26-12-13-27-23)22(18,2)11-9-19(17)21/h14-15,17-20H,4-13H2,1-3H3
InChIKeyXRQQYDWGYNMJFD-UHFFFAOYSA-N
MW373.54 g/mol
LogP5.67
Rot. Bonds2

About 2-(10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dioxolane

2-(10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dioxolane (PubChem CID 90715644) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is 2-(10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-(10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dioxolane
PubChem CID90715644
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Name2-(10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dioxolane
SMILESCC1(C2CCC3C4CCC5C=C(N=O)CCC5(C)C4CCC32C)OCCO1
InChIInChI=1S/C23H35NO3/c1-21-10-8-16(24-25)14-15(21)4-5-17-18-6-7-20(23(3)26-12-13-27-23)22(18,2)11-9-19(17)21/h14-15,17-20H,4-13H2,1-3H3
InChIKeyXRQQYDWGYNMJFD-UHFFFAOYSA-N
XLogP5.67
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dioxolane with MolForge

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Related Compounds

2-[(9S,10S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane
CID 142116104
(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59976941
(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 58483154
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99566094
(NE)-N-[(10R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 143857905
2-[(3S,5R,10S,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoic acid
CID 66798004
2-[(3R,5R,10S,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 66797985
2-methyl-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,3-dioxolane
CID 118186244
(3S,8S,10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155445641
(5S,8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 70291044
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 22856060
methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 88514823

Frequently Asked Questions

What is the IUPAC name of 2-(10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dioxolane?
The IUPAC name of 2-(10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dioxolane (CID 90715644) is 2-(10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-(10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-(10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dioxolane is CC1(C2CCC3C4CCC5C=C(N=O)CCC5(C)C4CCC32C)OCCO1.
What is the InChIKey of 2-(10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dioxolane?
The InChIKey is XRQQYDWGYNMJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO3/c1-21-10-8-16(24-25)14-15(21)4-5-17-18-6-7-20(23(3)26-12-13-27-23)22(18,2)11-9-19(17)21/h14-15,17-20H,4-13H2,1-3H3.
What are the key properties of 2-(10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dioxolane?
2-(10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dioxolane has a molecular weight of 373.54 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dioxolane is sourced from PubChem (CID 90715644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).