(8R,9S,13S,14S)-10-[2-(ethylamino)ethyl]-13-methyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C22H33NO2 — CID 56610933

IUPAC(8R,9S,13S,14S)-10-[2-(ethylamino)ethyl]-13-methyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCCNCCC12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H33NO2/c1-3-23-13-12-22-11-8-16(24)14-15(22)4-5-17-18-6-7-20(25)21(18,2)10-9-19(17)22/h4,17-19,23H,3,5-14H2,1-2H3/t17-,18-,19-,21-,22?/m0/s1
InChIKeyMYMHAZSAHSOTCQ-OQNOLAOVSA-N
MW343.51 g/mol
LogP4.07
Rot. Bonds4

About (8R,9S,13S,14S)-10-[2-(ethylamino)ethyl]-13-methyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,13S,14S)-10-[2-(ethylamino)ethyl]-13-methyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 56610933) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (8R,9S,13S,14S)-10-[2-(ethylamino)ethyl]-13-methyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,13S,14S)-10-[2-(ethylamino)ethyl]-13-methyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID56610933
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(8R,9S,13S,14S)-10-[2-(ethylamino)ethyl]-13-methyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCCNCCC12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H33NO2/c1-3-23-13-12-22-11-8-16(24)14-15(22)4-5-17-18-6-7-20(25)21(18,2)10-9-19(17)22/h4,17-19,23H,3,5-14H2,1-2H3/t17-,18-,19-,21-,22?/m0/s1
InChIKeyMYMHAZSAHSOTCQ-OQNOLAOVSA-N
XLogP4.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S)-10-[2-(ethylamino)ethyl]-13-methyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-10-[2-(ethylamino)ethyl]-13-methyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,13S,14S)-10-[2-(ethylamino)ethyl]-13-methyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 56610933) is (8R,9S,13S,14S)-10-[2-(ethylamino)ethyl]-13-methyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,13S,14S)-10-[2-(ethylamino)ethyl]-13-methyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,13S,14S)-10-[2-(ethylamino)ethyl]-13-methyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is CCNCCC12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S)-10-[2-(ethylamino)ethyl]-13-methyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is MYMHAZSAHSOTCQ-OQNOLAOVSA-N. The full InChI is InChI=1S/C22H33NO2/c1-3-23-13-12-22-11-8-16(24)14-15(22)4-5-17-18-6-7-20(25)21(18,2)10-9-19(17)22/h4,17-19,23H,3,5-14H2,1-2H3/t17-,18-,19-,21-,22?/m0/s1.
What are the key properties of (8R,9S,13S,14S)-10-[2-(ethylamino)ethyl]-13-methyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,13S,14S)-10-[2-(ethylamino)ethyl]-13-methyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 343.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-10-[2-(ethylamino)ethyl]-13-methyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 56610933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).