2-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-aminoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine

C28H53N3O3 — CID 59381596

IUPAC2-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-aminoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine
SMILESCC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCN)C[C@H]4C[C@H](OCCN)CC[C@]4(C)[C@H]3C[C@H](OCCN)[C@]12C
InChIInChI=1S/C28H53N3O3/c1-18(2)21-5-6-22-26-23(17-25(28(21,22)4)34-14-11-31)27(3)8-7-20(32-12-9-29)15-19(27)16-24(26)33-13-10-30/h18-26H,5-17,29-31H2,1-4H3/t19-,20-,21-,22+,23+,24-,25+,26+,27+,28-/m1/s1
InChIKeyAPVLHZFGSHAIPF-NNXBZSHVSA-N
MW479.75 g/mol
LogP3.55
Rot. Bonds10

About 2-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-aminoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine

2-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-aminoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine (PubChem CID 59381596) has the molecular formula C28H53N3O3 and a molecular weight of 479.75 g/mol. Its IUPAC name is 2-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-aminoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine.

Molecular Properties

Compound Name2-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-aminoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine
PubChem CID59381596
Molecular FormulaC28H53N3O3
Molecular Weight479.75 g/mol
Exact Mass479.41
IUPAC Name2-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-aminoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine
SMILESCC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCN)C[C@H]4C[C@H](OCCN)CC[C@]4(C)[C@H]3C[C@H](OCCN)[C@]12C
InChIInChI=1S/C28H53N3O3/c1-18(2)21-5-6-22-26-23(17-25(28(21,22)4)34-14-11-31)27(3)8-7-20(32-12-9-29)15-19(27)16-24(26)33-13-10-30/h18-26H,5-17,29-31H2,1-4H3/t19-,20-,21-,22+,23+,24-,25+,26+,27+,28-/m1/s1
InChIKeyAPVLHZFGSHAIPF-NNXBZSHVSA-N
XLogP3.55
TPSA105.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.75
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-aminoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine with MolForge

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Related Compounds

(7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 71173730
(4R)-4-[(3R,7R,9S,12S,14S,17R)-3,12-bis(2-aminoethoxy)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 90448183
(2S)-2-[(3R,7R,9S,10S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
CID 90448127
3-[4-[(3R,7R,9S,10S,12S,13R,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]propan-1-amine
CID 166858349
(4R)-N,N-dimethyl-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine
CID 118332497
4-[(3R,7R,9S,10S,12S,13R,14S)-3,7,12-tris(4-aminobutoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 166858292
N'-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]propane-1,3-diamine
CID 122643915
3-[[(3R,7R,9S,10S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-propoxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
CID 126706905
N'-[3-[[(4R)-4-[(3R,7R,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]propyl]propane-1,3-diamine
CID 130420349
3-[[(3R,7R,9S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-(5-octoxypentan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
CID 155326913
(4R)-N-ethyl-N-methyl-4-[(3R,9S,10S,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine
CID 126706741
N'-[3-[[(4R)-4-[(3R,7R,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]propyl]propane-1,3-diamine
CID 71172088

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-aminoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine?
The IUPAC name of 2-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-aminoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine (CID 59381596) is 2-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-aminoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine.
What is the SMILES notation for 2-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-aminoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine?
The canonical SMILES for 2-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-aminoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine is CC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCN)C[C@H]4C[C@H](OCCN)CC[C@]4(C)[C@H]3C[C@H](OCCN)[C@]12C.
What is the InChIKey of 2-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-aminoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine?
The InChIKey is APVLHZFGSHAIPF-NNXBZSHVSA-N. The full InChI is InChI=1S/C28H53N3O3/c1-18(2)21-5-6-22-26-23(17-25(28(21,22)4)34-14-11-31)27(3)8-7-20(32-12-9-29)15-19(27)16-24(26)33-13-10-30/h18-26H,5-17,29-31H2,1-4H3/t19-,20-,21-,22+,23+,24-,25+,26+,27+,28-/m1/s1.
What are the key properties of 2-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-aminoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine?
2-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-aminoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine has a molecular weight of 479.75 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-aminoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine is sourced from PubChem (CID 59381596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).