(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

C21H31NO2 — CID 68803946

IUPAC(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
SMILESC[C@]12CC[C@@H]3c4ccc(OCCCN)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C21H31NO2/c1-21-10-9-17-16-6-4-15(24-12-2-11-22)13-14(16)3-5-18(17)19(21)7-8-20(21)23/h4,6,13,17-20,23H,2-3,5,7-12,22H2,1H3/t17-,18-,19+,20+,21+/m1/s1
InChIKeyDTCRFOQYNBCPOP-MJCUULBUSA-N
MW329.48 g/mol
LogP3.63
Rot. Bonds4

About (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

(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 (PubChem CID 68803946) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68803946
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(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
SMILESC[C@]12CC[C@@H]3c4ccc(OCCCN)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C21H31NO2/c1-21-10-9-17-16-6-4-15(24-12-2-11-22)13-14(16)3-5-18(17)19(21)7-8-20(21)23/h4,6,13,17-20,23H,2-3,5,7-12,22H2,1H3/t17-,18-,19+,20+,21+/m1/s1
InChIKeyDTCRFOQYNBCPOP-MJCUULBUSA-N
XLogP3.63
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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,17S)-3-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59871988
(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
(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
(8R,9S,13S,14S,17S)-3-butylperoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 91308824
(13S,17S)-13-methyl-3-(2-piperazin-1-ylethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11269132
3-[2-(heptyldisulfanyl)ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 145260998
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy thiohypofluorite
CID 138663973
[(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@H]3c4ccc(OCCCN)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (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?
The InChIKey is DTCRFOQYNBCPOP-MJCUULBUSA-N. The full InChI is InChI=1S/C21H31NO2/c1-21-10-9-17-16-6-4-15(24-12-2-11-22)13-14(16)3-5-18(17)19(21)7-8-20(21)23/h4,6,13,17-20,23H,2-3,5,7-12,22H2,1H3/t17-,18-,19+,20+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 329.48 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68803946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).