1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C23H37NO — CID 166629838

IUPAC1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCN[C@H]1CC[C@@]2(C)C(=CC[C@@]3(C)[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C23H37NO/c1-15(25)18-6-7-19-22(18,3)13-10-20-21(2)12-9-17(24-5)14-16(21)8-11-23(19,20)4/h8,17-20,24H,6-7,9-14H2,1-5H3/t17-,18+,19+,20+,21-,22+,23-/m0/s1
InChIKeyZRELAFDRWAPKGY-ZYOCQLIYSA-N
MW343.56 g/mol
LogP5.13
Rot. Bonds2

About 1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 166629838) has the molecular formula C23H37NO and a molecular weight of 343.56 g/mol. Its IUPAC name is 1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID166629838
Molecular FormulaC23H37NO
Molecular Weight343.56 g/mol
Exact Mass343.29
IUPAC Name1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCN[C@H]1CC[C@@]2(C)C(=CC[C@@]3(C)[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C23H37NO/c1-15(25)18-6-7-19-22(18,3)13-10-20-21(2)12-9-17(24-5)14-16(21)8-11-23(19,20)4/h8,17-20,24H,6-7,9-14H2,1-5H3/t17-,18+,19+,20+,21-,22+,23-/m0/s1
InChIKeyZRELAFDRWAPKGY-ZYOCQLIYSA-N
XLogP5.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 166629838) is 1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CN[C@H]1CC[C@@]2(C)C(=CC[C@@]3(C)[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of 1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is ZRELAFDRWAPKGY-ZYOCQLIYSA-N. The full InChI is InChI=1S/C23H37NO/c1-15(25)18-6-7-19-22(18,3)13-10-20-21(2)12-9-17(24-5)14-16(21)8-11-23(19,20)4/h8,17-20,24H,6-7,9-14H2,1-5H3/t17-,18+,19+,20+,21-,22+,23-/m0/s1.
What are the key properties of 1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 343.56 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 166629838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).