(3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

C26H43NO3 — CID 99572567

IUPAC(3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H](O[C@@H]3CCCCO3)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)CCN
InChIInChI=1S/C26H43NO3/c1-24-11-8-19(30-23-5-3-4-16-29-23)17-18(24)6-7-20-21(24)9-12-25(2)22(20)10-13-26(25,28)14-15-27/h6,19-23,28H,3-5,7-17,27H2,1-2H3/t19-,20-,21+,22+,23-,24+,25+,26+/m1/s1
InChIKeyRQLXCBXLAWPNRI-YQNXASARSA-N
MW417.63 g/mol
LogP4.94
Rot. Bonds4

About (3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

(3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 99572567) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is (3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID99572567
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name(3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H](O[C@@H]3CCCCO3)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)CCN
InChIInChI=1S/C26H43NO3/c1-24-11-8-19(30-23-5-3-4-16-29-23)17-18(24)6-7-20-21(24)9-12-25(2)22(20)10-13-26(25,28)14-15-27/h6,19-23,28H,3-5,7-17,27H2,1-2H3/t19-,20-,21+,22+,23-,24+,25+,26+/m1/s1
InChIKeyRQLXCBXLAWPNRI-YQNXASARSA-N
XLogP4.94
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 101032843
(3S,8R,9S,10R,13S,14S,16R,17E)-17-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-ol
CID 14504366
1-[(3S,8S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163734412
N-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine
CID 15172384
2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane
CID 58872612
2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxolane
CID 11015932
(1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine
CID 18606973
(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine
CID 18606971
(3S,8R,9S,10R,13S,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 95560723
3-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 88774888
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[2-(methylamino)ethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70600779
(3R,8R,9S,10R,13S,14R,17R)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 11872545

Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 99572567) is (3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@@H](O[C@@H]3CCCCO3)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)CCN.
What is the InChIKey of (3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is RQLXCBXLAWPNRI-YQNXASARSA-N. The full InChI is InChI=1S/C26H43NO3/c1-24-11-8-19(30-23-5-3-4-16-29-23)17-18(24)6-7-20-21(24)9-12-25(2)22(20)10-13-26(25,28)14-15-27/h6,19-23,28H,3-5,7-17,27H2,1-2H3/t19-,20-,21+,22+,23-,24+,25+,26+/m1/s1.
What are the key properties of (3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
(3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 417.63 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 99572567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).