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

C43H51F3N2O4 — CID 155553904

IUPAC(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carbonyl]-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(C(=O)/C=C/c5ccc(C(F)(F)F)cc5)CC4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C43H51F3N2O4/c1-27-30-12-13-33-40(4,31(30)25-32(49)36(27)51)18-20-42(6)34-26-39(3,16-15-38(34,2)17-19-41(33,42)5)37(52)48-23-21-47(22-24-48)35(50)14-9-28-7-10-29(11-8-28)43(44,45)46/h7-14,25,34,51H,15-24,26H2,1-6H3/b14-9+/t34-,38-,39-,40+,41-,42+/m1/s1
InChIKeyAMPBZMFFOJPQSX-WOFSOZQWSA-N
MW716.88 g/mol
LogP9.02
Rot. Bonds3

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

(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one (PubChem CID 155553904) has the molecular formula C43H51F3N2O4 and a molecular weight of 716.88 g/mol. Its IUPAC name is (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one.

Molecular Properties

Compound Name(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one
PubChem CID155553904
Molecular FormulaC43H51F3N2O4
Molecular Weight716.88 g/mol
Exact Mass716.38
IUPAC Name(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carbonyl]-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(C(=O)/C=C/c5ccc(C(F)(F)F)cc5)CC4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C43H51F3N2O4/c1-27-30-12-13-33-40(4,31(30)25-32(49)36(27)51)18-20-42(6)34-26-39(3,16-15-38(34,2)17-19-41(33,42)5)37(52)48-23-21-47(22-24-48)35(50)14-9-28-7-10-29(11-8-28)43(44,45)46/h7-14,25,34,51H,15-24,26H2,1-6H3/b14-9+/t34-,38-,39-,40+,41-,42+/m1/s1
InChIKeyAMPBZMFFOJPQSX-WOFSOZQWSA-N
XLogP9.02
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carbonyl]-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)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The IUPAC name of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one (CID 155553904) is (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one.
What is the SMILES notation for (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The canonical SMILES for (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carbonyl]-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(C(=O)/C=C/c5ccc(C(F)(F)F)cc5)CC4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The InChIKey is AMPBZMFFOJPQSX-WOFSOZQWSA-N. The full InChI is InChI=1S/C43H51F3N2O4/c1-27-30-12-13-33-40(4,31(30)25-32(49)36(27)51)18-20-42(6)34-26-39(3,16-15-38(34,2)17-19-41(33,42)5)37(52)48-23-21-47(22-24-48)35(50)14-9-28-7-10-29(11-8-28)43(44,45)46/h7-14,25,34,51H,15-24,26H2,1-6H3/b14-9+/t34-,38-,39-,40+,41-,42+/m1/s1.
What are the key properties of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one has a molecular weight of 716.88 g/mol, XLogP of 9.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one is sourced from PubChem (CID 155553904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).