(8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C22H36N2O2 — CID 123922406

IUPAC(8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC1C[C@@H]2[C@@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(NOCCN)=CC12
InChIInChI=1S/C22H36N2O2/c1-14-12-16-17-4-5-20(25)22(17,3)9-7-18(16)21(2)8-6-15(13-19(14)21)24-26-11-10-23/h13-14,16-19,24H,4-12,23H2,1-3H3/t14?,16-,17-,18+,19?,21+,22-/m0/s1
InChIKeyPTGDIYUIKPHOCQ-PWPMPIEVSA-N
MW360.54 g/mol
LogP3.82
Rot. Bonds4

About (8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 123922406) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID123922406
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Name(8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC1C[C@@H]2[C@@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(NOCCN)=CC12
InChIInChI=1S/C22H36N2O2/c1-14-12-16-17-4-5-20(25)22(17,3)9-7-18(16)21(2)8-6-15(13-19(14)21)24-26-11-10-23/h13-14,16-19,24H,4-12,23H2,1-3H3/t14?,16-,17-,18+,19?,21+,22-/m0/s1
InChIKeyPTGDIYUIKPHOCQ-PWPMPIEVSA-N
XLogP3.82
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 123922406) is (8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CC1C[C@@H]2[C@@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(NOCCN)=CC12.
What is the InChIKey of (8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is PTGDIYUIKPHOCQ-PWPMPIEVSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-14-12-16-17-4-5-20(25)22(17,3)9-7-18(16)21(2)8-6-15(13-19(14)21)24-26-11-10-23/h13-14,16-19,24H,4-12,23H2,1-3H3/t14?,16-,17-,18+,19?,21+,22-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 360.54 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123922406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).