(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-4-propyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one

C21H33NO — CID 57228374

IUPAC(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-4-propyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
SMILESCCCC1N=C2CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C21H33NO/c1-4-6-17-19-15-7-5-10-20(15,2)11-9-16(19)21(3)12-8-14(23)13-18(21)22-17/h15-17,19H,4-13H2,1-3H3/t15-,16+,17?,19-,20-,21+/m0/s1
InChIKeyZTCZOKORFDALMA-YBLMQRGXSA-N
MW315.50 g/mol
LogP5.20
Rot. Bonds2

About (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-4-propyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-4-propyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one (PubChem CID 57228374) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-4-propyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-4-propyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
PubChem CID57228374
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-4-propyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
SMILESCCCC1N=C2CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C21H33NO/c1-4-6-17-19-15-7-5-10-20(15,2)11-9-16(19)21(3)12-8-14(23)13-18(21)22-17/h15-17,19H,4-13H2,1-3H3/t15-,16+,17?,19-,20-,21+/m0/s1
InChIKeyZTCZOKORFDALMA-YBLMQRGXSA-N
XLogP5.20
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-4-propyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-4-propyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-4-propyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one (CID 57228374) is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-4-propyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-4-propyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-4-propyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one is CCCC1N=C2CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-4-propyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The InChIKey is ZTCZOKORFDALMA-YBLMQRGXSA-N. The full InChI is InChI=1S/C21H33NO/c1-4-6-17-19-15-7-5-10-20(15,2)11-9-16(19)21(3)12-8-14(23)13-18(21)22-17/h15-17,19H,4-13H2,1-3H3/t15-,16+,17?,19-,20-,21+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-4-propyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-4-propyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one has a molecular weight of 315.50 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-4-propyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one is sourced from PubChem (CID 57228374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).