(6aS,6bS,8aS,11R,12aR,14aR)-11-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one

C37H55N3O3 — CID 118734731

IUPAC(6aS,6bS,8aS,11R,12aR,14aR)-11-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N4CCN(CCN(C)C)CC4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C37H55N3O3/c1-25-26-9-10-29-35(4,27(26)23-28(41)31(25)42)14-16-37(6)30-24-34(3,12-11-33(30,2)13-15-36(29,37)5)32(43)40-21-19-39(20-22-40)18-17-38(7)8/h9-10,23,30,42H,11-22,24H2,1-8H3/t30-,33-,34-,35+,36-,37+/m1/s1
InChIKeyBAPGGAXXVLKZHB-SUNMMQDUSA-N
MW589.87 g/mol
LogP6.32
Rot. Bonds4

About (6aS,6bS,8aS,11R,12aR,14aR)-11-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one

(6aS,6bS,8aS,11R,12aR,14aR)-11-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one (PubChem CID 118734731) has the molecular formula C37H55N3O3 and a molecular weight of 589.87 g/mol. Its IUPAC name is (6aS,6bS,8aS,11R,12aR,14aR)-11-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one.

Molecular Properties

Compound Name(6aS,6bS,8aS,11R,12aR,14aR)-11-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
PubChem CID118734731
Molecular FormulaC37H55N3O3
Molecular Weight589.87 g/mol
Exact Mass589.42
IUPAC Name(6aS,6bS,8aS,11R,12aR,14aR)-11-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N4CCN(CCN(C)C)CC4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C37H55N3O3/c1-25-26-9-10-29-35(4,27(26)23-28(41)31(25)42)14-16-37(6)30-24-34(3,12-11-33(30,2)13-15-36(29,37)5)32(43)40-21-19-39(20-22-40)18-17-38(7)8/h9-10,23,30,42H,11-22,24H2,1-8H3/t30-,33-,34-,35+,36-,37+/m1/s1
InChIKeyBAPGGAXXVLKZHB-SUNMMQDUSA-N
XLogP6.32
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.87
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6aS,6bS,8aS,11R,12aR,14aR)-11-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,6bS,8aS,11R,12aR,14aR)-11-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The IUPAC name of (6aS,6bS,8aS,11R,12aR,14aR)-11-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one (CID 118734731) is (6aS,6bS,8aS,11R,12aR,14aR)-11-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one.
What is the SMILES notation for (6aS,6bS,8aS,11R,12aR,14aR)-11-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The canonical SMILES for (6aS,6bS,8aS,11R,12aR,14aR)-11-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)N4CCN(CCN(C)C)CC4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (6aS,6bS,8aS,11R,12aR,14aR)-11-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The InChIKey is BAPGGAXXVLKZHB-SUNMMQDUSA-N. The full InChI is InChI=1S/C37H55N3O3/c1-25-26-9-10-29-35(4,27(26)23-28(41)31(25)42)14-16-37(6)30-24-34(3,12-11-33(30,2)13-15-36(29,37)5)32(43)40-21-19-39(20-22-40)18-17-38(7)8/h9-10,23,30,42H,11-22,24H2,1-8H3/t30-,33-,34-,35+,36-,37+/m1/s1.
What are the key properties of (6aS,6bS,8aS,11R,12aR,14aR)-11-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
(6aS,6bS,8aS,11R,12aR,14aR)-11-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one has a molecular weight of 589.87 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,6bS,8aS,11R,12aR,14aR)-11-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one is sourced from PubChem (CID 118734731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).