(8R,9S,13S,14S,17S)-4-(2-aminoethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C20H29NO2 — CID 10543384

IUPAC(8R,9S,13S,14S,17S)-4-(2-aminoethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)c(CCN)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C20H29NO2/c1-20-10-8-14-12-4-6-18(22)16(9-11-21)13(12)2-3-15(14)17(20)5-7-19(20)23/h4,6,14-15,17,19,22-23H,2-3,5,7-11,21H2,1H3/t14-,15-,17+,19+,20+/m1/s1
InChIKeyGPXWCTMPQHAUGA-VCNAKFCDSA-N
MW315.46 g/mol
LogP3.11
Rot. Bonds2

About (8R,9S,13S,14S,17S)-4-(2-aminoethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17S)-4-(2-aminoethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 10543384) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-4-(2-aminoethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-4-(2-aminoethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID10543384
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(8R,9S,13S,14S,17S)-4-(2-aminoethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)c(CCN)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C20H29NO2/c1-20-10-8-14-12-4-6-18(22)16(9-11-21)13(12)2-3-15(14)17(20)5-7-19(20)23/h4,6,14-15,17,19,22-23H,2-3,5,7-11,21H2,1H3/t14-,15-,17+,19+,20+/m1/s1
InChIKeyGPXWCTMPQHAUGA-VCNAKFCDSA-N
XLogP3.11
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,17S)-4-(2-aminoethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-4-(2-aminoethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17S)-4-(2-aminoethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 10543384) is (8R,9S,13S,14S,17S)-4-(2-aminoethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-4-(2-aminoethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17S)-4-(2-aminoethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)c(CCN)c4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,17S)-4-(2-aminoethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is GPXWCTMPQHAUGA-VCNAKFCDSA-N. The full InChI is InChI=1S/C20H29NO2/c1-20-10-8-14-12-4-6-18(22)16(9-11-21)13(12)2-3-15(14)17(20)5-7-19(20)23/h4,6,14-15,17,19,22-23H,2-3,5,7-11,21H2,1H3/t14-,15-,17+,19+,20+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-4-(2-aminoethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17S)-4-(2-aminoethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 315.46 g/mol, XLogP of 3.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-4-(2-aminoethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 10543384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).