(1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one

C27H45NO — CID 54118554

IUPAC(1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](C)N=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H45NO/c1-17(2)8-7-9-18(3)21-10-11-22-25-19(4)28-24-16-20(29)12-14-27(24,6)23(25)13-15-26(21,22)5/h17-19,21-23,25H,7-16H2,1-6H3/t18-,19+,21-,22+,23+,25+,26-,27-/m1/s1
InChIKeyNMAQZMWISGEZRY-DQGOXJFYSA-N
MW399.66 g/mol
LogP7.11
Rot. Bonds5

About (1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one

(1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one (PubChem CID 54118554) has the molecular formula C27H45NO and a molecular weight of 399.66 g/mol. Its IUPAC name is (1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one.

Molecular Properties

Compound Name(1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
PubChem CID54118554
Molecular FormulaC27H45NO
Molecular Weight399.66 g/mol
Exact Mass399.35
IUPAC Name(1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](C)N=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H45NO/c1-17(2)8-7-9-18(3)21-10-11-22-25-19(4)28-24-16-20(29)12-14-27(24,6)23(25)13-15-26(21,22)5/h17-19,21-23,25H,7-16H2,1-6H3/t18-,19+,21-,22+,23+,25+,26-,27-/m1/s1
InChIKeyNMAQZMWISGEZRY-DQGOXJFYSA-N
XLogP7.11
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.66
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-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 (1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The IUPAC name of (1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one (CID 54118554) is (1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one.
What is the SMILES notation for (1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The canonical SMILES for (1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](C)N=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
The InChIKey is NMAQZMWISGEZRY-DQGOXJFYSA-N. The full InChI is InChI=1S/C27H45NO/c1-17(2)8-7-9-18(3)21-10-11-22-25-19(4)28-24-16-20(29)12-14-27(24,6)23(25)13-15-26(21,22)5/h17-19,21-23,25H,7-16H2,1-6H3/t18-,19+,21-,22+,23+,25+,26-,27-/m1/s1.
What are the key properties of (1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one?
(1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one has a molecular weight of 399.66 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one is sourced from PubChem (CID 54118554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).