3-[[(13R)-17-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-methylbut-1-en-2-amine

C25H37NO — CID 166889459

IUPAC3-[[(13R)-17-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-methylbut-1-en-2-amine
SMILESC=C(N)C(C)(C)Oc1ccc2c(c1)CCC1C2CC[C@]2(C)C(CC)CCC12
InChIInChI=1S/C25H37NO/c1-6-18-8-12-23-22-10-7-17-15-19(27-24(3,4)16(2)26)9-11-20(17)21(22)13-14-25(18,23)5/h9,11,15,18,21-23H,2,6-8,10,12-14,26H2,1,3-5H3/t18?,21?,22?,23?,25-/m1/s1
InChIKeyHFDVUDVRUMMCAZ-ULPMDJMCSA-N
MW367.58 g/mol
LogP6.20
Rot. Bonds4

About 3-[[(13R)-17-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-methylbut-1-en-2-amine

3-[[(13R)-17-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-methylbut-1-en-2-amine (PubChem CID 166889459) has the molecular formula C25H37NO and a molecular weight of 367.58 g/mol. Its IUPAC name is 3-[[(13R)-17-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-methylbut-1-en-2-amine.

Molecular Properties

Compound Name3-[[(13R)-17-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-methylbut-1-en-2-amine
PubChem CID166889459
Molecular FormulaC25H37NO
Molecular Weight367.58 g/mol
Exact Mass367.29
IUPAC Name3-[[(13R)-17-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-methylbut-1-en-2-amine
SMILESC=C(N)C(C)(C)Oc1ccc2c(c1)CCC1C2CC[C@]2(C)C(CC)CCC12
InChIInChI=1S/C25H37NO/c1-6-18-8-12-23-22-10-7-17-15-19(27-24(3,4)16(2)26)9-11-20(17)21(22)13-14-25(18,23)5/h9,11,15,18,21-23H,2,6-8,10,12-14,26H2,1,3-5H3/t18?,21?,22?,23?,25-/m1/s1
InChIKeyHFDVUDVRUMMCAZ-ULPMDJMCSA-N
XLogP6.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[[(13R)-17-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-methylbut-1-en-2-amine with MolForge

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Related Compounds

[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 95561895
[(9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 117066509
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
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,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 121384840
(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
(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,13S,14S,17S)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 54272991
(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
(8S,9S,13S,14S,17S)-13-methyl-3-prop-2-enoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 92961862
N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 57227559
(8R,9S,13S,14S,17S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 68803946

Frequently Asked Questions

What is the IUPAC name of 3-[[(13R)-17-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-methylbut-1-en-2-amine?
The IUPAC name of 3-[[(13R)-17-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-methylbut-1-en-2-amine (CID 166889459) is 3-[[(13R)-17-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-methylbut-1-en-2-amine.
What is the SMILES notation for 3-[[(13R)-17-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-methylbut-1-en-2-amine?
The canonical SMILES for 3-[[(13R)-17-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-methylbut-1-en-2-amine is C=C(N)C(C)(C)Oc1ccc2c(c1)CCC1C2CC[C@]2(C)C(CC)CCC12.
What is the InChIKey of 3-[[(13R)-17-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-methylbut-1-en-2-amine?
The InChIKey is HFDVUDVRUMMCAZ-ULPMDJMCSA-N. The full InChI is InChI=1S/C25H37NO/c1-6-18-8-12-23-22-10-7-17-15-19(27-24(3,4)16(2)26)9-11-20(17)21(22)13-14-25(18,23)5/h9,11,15,18,21-23H,2,6-8,10,12-14,26H2,1,3-5H3/t18?,21?,22?,23?,25-/m1/s1.
What are the key properties of 3-[[(13R)-17-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-methylbut-1-en-2-amine?
3-[[(13R)-17-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-methylbut-1-en-2-amine has a molecular weight of 367.58 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(13R)-17-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-methylbut-1-en-2-amine is sourced from PubChem (CID 166889459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).