(E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]piperazin-1-yl]-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-en-1-one

C47H70N2O7 — CID 134145450

IUPAC(E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]piperazin-1-yl]-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-en-1-one
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)N3CCN(C(=O)/C=C/c4ccc(OCOC)c(OCOC)c4)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C47H70N2O7/c1-31(2)33-16-21-47(23-22-45(6)34(41(33)47)12-14-38-44(5)19-18-39(50)43(3,4)37(44)17-20-46(38,45)7)42(52)49-26-24-48(25-27-49)40(51)15-11-32-10-13-35(55-29-53-8)36(28-32)56-30-54-9/h10-11,13,15,28,33-34,37-39,41,50H,1,12,14,16-27,29-30H2,2-9H3/b15-11+/t33-,34+,37-,38+,39-,41+,44-,45+,46+,47-/m0/s1
InChIKeyLYAJPVUSDZIJDE-JZQJEHLPSA-N
MW775.08 g/mol
LogP8.35
Rot. Bonds10

About (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]piperazin-1-yl]-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-en-1-one

(E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]piperazin-1-yl]-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-en-1-one (PubChem CID 134145450) has the molecular formula C47H70N2O7 and a molecular weight of 775.08 g/mol. Its IUPAC name is (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]piperazin-1-yl]-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]piperazin-1-yl]-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-en-1-one
PubChem CID134145450
Molecular FormulaC47H70N2O7
Molecular Weight775.08 g/mol
Exact Mass774.52
IUPAC Name(E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]piperazin-1-yl]-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-en-1-one
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)N3CCN(C(=O)/C=C/c4ccc(OCOC)c(OCOC)c4)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C47H70N2O7/c1-31(2)33-16-21-47(23-22-45(6)34(41(33)47)12-14-38-44(5)19-18-39(50)43(3,4)37(44)17-20-46(38,45)7)42(52)49-26-24-48(25-27-49)40(51)15-11-32-10-13-35(55-29-53-8)36(28-32)56-30-54-9/h10-11,13,15,28,33-34,37-39,41,50H,1,12,14,16-27,29-30H2,2-9H3/b15-11+/t33-,34+,37-,38+,39-,41+,44-,45+,46+,47-/m0/s1
InChIKeyLYAJPVUSDZIJDE-JZQJEHLPSA-N
XLogP8.35
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.08
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]piperazin-1-yl]-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-en-1-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 (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]piperazin-1-yl]-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]piperazin-1-yl]-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-en-1-one (CID 134145450) is (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]piperazin-1-yl]-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]piperazin-1-yl]-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]piperazin-1-yl]-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-en-1-one is C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCN(C(=O)/C=C/c4ccc(OCOC)c(OCOC)c4)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]piperazin-1-yl]-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
The InChIKey is LYAJPVUSDZIJDE-JZQJEHLPSA-N. The full InChI is InChI=1S/C47H70N2O7/c1-31(2)33-16-21-47(23-22-45(6)34(41(33)47)12-14-38-44(5)19-18-39(50)43(3,4)37(44)17-20-46(38,45)7)42(52)49-26-24-48(25-27-49)40(51)15-11-32-10-13-35(55-29-53-8)36(28-32)56-30-54-9/h10-11,13,15,28,33-34,37-39,41,50H,1,12,14,16-27,29-30H2,2-9H3/b15-11+/t33-,34+,37-,38+,39-,41+,44-,45+,46+,47-/m0/s1.
What are the key properties of (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]piperazin-1-yl]-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
(E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]piperazin-1-yl]-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-en-1-one has a molecular weight of 775.08 g/mol, XLogP of 8.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]piperazin-1-yl]-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 134145450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).