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

C43H54N2O4 — CID 155534443

IUPAC(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(4-methylphenyl)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)cc5)CC4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C43H54N2O4/c1-28-8-10-30(11-9-28)12-15-36(47)44-22-24-45(25-23-44)38(49)40(4)17-16-39(3)18-20-42(6)34-14-13-31-29(2)37(48)33(46)26-32(31)41(34,5)19-21-43(42,7)35(39)27-40/h8-15,26,35,48H,16-25,27H2,1-7H3/b15-12+/t35-,39-,40-,41+,42-,43+/m1/s1
InChIKeyKXRDMKUKMGOITN-ISVYFDNFSA-N
MW662.92 g/mol
LogP8.31
Rot. Bonds3

About (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(4-methylphenyl)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-methylphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one (PubChem CID 155534443) has the molecular formula C43H54N2O4 and a molecular weight of 662.92 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-methylphenyl)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-methylphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one
PubChem CID155534443
Molecular FormulaC43H54N2O4
Molecular Weight662.92 g/mol
Exact Mass662.41
IUPAC Name(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(4-methylphenyl)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)cc5)CC4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C43H54N2O4/c1-28-8-10-30(11-9-28)12-15-36(47)44-22-24-45(25-23-44)38(49)40(4)17-16-39(3)18-20-42(6)34-14-13-31-29(2)37(48)33(46)26-32(31)41(34,5)19-21-43(42,7)35(39)27-40/h8-15,26,35,48H,16-25,27H2,1-7H3/b15-12+/t35-,39-,40-,41+,42-,43+/m1/s1
InChIKeyKXRDMKUKMGOITN-ISVYFDNFSA-N
XLogP8.31
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.92
LogP ≤ 58.31
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-methylphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylphenyl)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-methylphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one (CID 155534443) is (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(4-methylphenyl)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-methylphenyl)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-methylphenyl)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)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-methylphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The InChIKey is KXRDMKUKMGOITN-ISVYFDNFSA-N. The full InChI is InChI=1S/C43H54N2O4/c1-28-8-10-30(11-9-28)12-15-36(47)44-22-24-45(25-23-44)38(49)40(4)17-16-39(3)18-20-42(6)34-14-13-31-29(2)37(48)33(46)26-32(31)41(34,5)19-21-43(42,7)35(39)27-40/h8-15,26,35,48H,16-25,27H2,1-7H3/b15-12+/t35-,39-,40-,41+,42-,43+/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-methylphenyl)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-methylphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one has a molecular weight of 662.92 g/mol, XLogP of 8.31, 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-methylphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one is sourced from PubChem (CID 155534443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).