ethane;ethene;formaldehyde;9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;methanamine;1-[2-(methylamino)ethyl]piperidin-4-ol;4-[(2E,4Z)-2-methyl-4-[2-(methylamino)ethyl]hexa-2,4-dienyl]benzaldehyde

C57H100N4O5 — CID 145495114

IUPACethane;ethene;formaldehyde;9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;methanamine;1-[2-(methylamino)ethyl]piperidin-4-ol;4-[(2E,4Z)-2-methyl-4-[2-(methylamino)ethyl]hexa-2,4-dienyl]benzaldehyde
SMILESC/C=C(\C=C(/C)Cc1ccc(C=O)cc1)CCNC.C=C.C=O.CC.CC1(C)C(O)CCC2(C)C1CCC1(C)C3CCC4(C=O)CCCC4C3CCC12.CN.CNCCN1CCC(O)CC1
InChIInChI=1S/C26H42O2.C17H23NO.C8H18N2O.C2H6.C2H4.CH5N.CH2O/c1-23(2)20-10-13-24(3)18-9-15-26(16-27)12-5-6-19(26)17(18)7-8-21(24)25(20,4)14-11-22(23)28;1-4-15(9-10-18-3)11-14(2)12-16-5-7-17(13-19)8-6-16;1-9-4-7-10-5-2-8(11)3-6-10;4*1-2/h16-22,28H,5-15H2,1-4H3;4-8,11,13,18H,9-10,12H2,1-3H3;8-9,11H,2-7H2,1H3;1-2H3;1-2H2;2H2,1H3;1H2/b;14-11+,15-4-;;;;;
InChIKeyNIBPUARKUDHJMV-XQMDEZSHSA-N
MW921.45 g/mol
LogP10.44
Rot. Bonds11

About ethane;ethene;formaldehyde;9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;methanamine;1-[2-(methylamino)ethyl]piperidin-4-ol;4-[(2E,4Z)-2-methyl-4-[2-(methylamino)ethyl]hexa-2,4-dienyl]benzaldehyde

ethane;ethene;formaldehyde;9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;methanamine;1-[2-(methylamino)ethyl]piperidin-4-ol;4-[(2E,4Z)-2-methyl-4-[2-(methylamino)ethyl]hexa-2,4-dienyl]benzaldehyde (PubChem CID 145495114) has the molecular formula C57H100N4O5 and a molecular weight of 921.45 g/mol. Its IUPAC name is ethane;ethene;formaldehyde;9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;methanamine;1-[2-(methylamino)ethyl]piperidin-4-ol;4-[(2E,4Z)-2-methyl-4-[2-(methylamino)ethyl]hexa-2,4-dienyl]benzaldehyde.

Molecular Properties

Compound Nameethane;ethene;formaldehyde;9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;methanamine;1-[2-(methylamino)ethyl]piperidin-4-ol;4-[(2E,4Z)-2-methyl-4-[2-(methylamino)ethyl]hexa-2,4-dienyl]benzaldehyde
PubChem CID145495114
Molecular FormulaC57H100N4O5
Molecular Weight921.45 g/mol
Exact Mass920.77
IUPAC Nameethane;ethene;formaldehyde;9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;methanamine;1-[2-(methylamino)ethyl]piperidin-4-ol;4-[(2E,4Z)-2-methyl-4-[2-(methylamino)ethyl]hexa-2,4-dienyl]benzaldehyde
SMILESC/C=C(\C=C(/C)Cc1ccc(C=O)cc1)CCNC.C=C.C=O.CC.CC1(C)C(O)CCC2(C)C1CCC1(C)C3CCC4(C=O)CCCC4C3CCC12.CN.CNCCN1CCC(O)CC1
InChIInChI=1S/C26H42O2.C17H23NO.C8H18N2O.C2H6.C2H4.CH5N.CH2O/c1-23(2)20-10-13-24(3)18-9-15-26(16-27)12-5-6-19(26)17(18)7-8-21(24)25(20,4)14-11-22(23)28;1-4-15(9-10-18-3)11-14(2)12-16-5-7-17(13-19)8-6-16;1-9-4-7-10-5-2-8(11)3-6-10;4*1-2/h16-22,28H,5-15H2,1-4H3;4-8,11,13,18H,9-10,12H2,1-3H3;8-9,11H,2-7H2,1H3;1-2H3;1-2H2;2H2,1H3;1H2/b;14-11+,15-4-;;;;;
InChIKeyNIBPUARKUDHJMV-XQMDEZSHSA-N
XLogP10.44
TPSA144.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.45
LogP ≤ 510.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;ethene;formaldehyde;9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;methanamine;1-[2-(methylamino)ethyl]piperidin-4-ol;4-[(2E,4Z)-2-methyl-4-[2-(methylamino)ethyl]hexa-2,4-dienyl]benzaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

(3a-formyl-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate;1-(4-methoxyphenyl)-N-methylmethanamine;prop-1-ene
CID 145477782
benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene
CID 144681840
ethane;formamide;9-hydroxy-5b,8,8,11a-tetramethyl-N-[[3-[(2-methylphenyl)methyl]phenyl]methyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;methane;prop-1-ene
CID 145495255
N-[(2E,4E)-2-ethenyl-4-[[3-formyl-4-(3-morpholin-4-ylpropoxy)cyclohex-3-en-1-yl]methylcarbamoyl]hexa-2,4-dienyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
CID 89234208
benzoic acid;N-[[3-(2,2-dimethylpropyl)phenyl]methyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;formamide;prop-1-ene
CID 145494941
(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde
CID 89312768
1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 143815750
ethane;9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid;prop-1-ene
CID 142271880
ethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene
CID 145495238
2-fluoro-4-[(1S,5S,9R,10S,14R,19R)-1,14,18,18-tetramethyl-5-[[3-(1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]benzaldehyde;methane;methanol
CID 145428846
5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne
CID 145280151
N-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
CID 145495212

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;formaldehyde;9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;methanamine;1-[2-(methylamino)ethyl]piperidin-4-ol;4-[(2E,4Z)-2-methyl-4-[2-(methylamino)ethyl]hexa-2,4-dienyl]benzaldehyde?
The IUPAC name of ethane;ethene;formaldehyde;9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;methanamine;1-[2-(methylamino)ethyl]piperidin-4-ol;4-[(2E,4Z)-2-methyl-4-[2-(methylamino)ethyl]hexa-2,4-dienyl]benzaldehyde (CID 145495114) is ethane;ethene;formaldehyde;9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;methanamine;1-[2-(methylamino)ethyl]piperidin-4-ol;4-[(2E,4Z)-2-methyl-4-[2-(methylamino)ethyl]hexa-2,4-dienyl]benzaldehyde.
What is the SMILES notation for ethane;ethene;formaldehyde;9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;methanamine;1-[2-(methylamino)ethyl]piperidin-4-ol;4-[(2E,4Z)-2-methyl-4-[2-(methylamino)ethyl]hexa-2,4-dienyl]benzaldehyde?
The canonical SMILES for ethane;ethene;formaldehyde;9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;methanamine;1-[2-(methylamino)ethyl]piperidin-4-ol;4-[(2E,4Z)-2-methyl-4-[2-(methylamino)ethyl]hexa-2,4-dienyl]benzaldehyde is C/C=C(\C=C(/C)Cc1ccc(C=O)cc1)CCNC.C=C.C=O.CC.CC1(C)C(O)CCC2(C)C1CCC1(C)C3CCC4(C=O)CCCC4C3CCC12.CN.CNCCN1CCC(O)CC1.
What is the InChIKey of ethane;ethene;formaldehyde;9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;methanamine;1-[2-(methylamino)ethyl]piperidin-4-ol;4-[(2E,4Z)-2-methyl-4-[2-(methylamino)ethyl]hexa-2,4-dienyl]benzaldehyde?
The InChIKey is NIBPUARKUDHJMV-XQMDEZSHSA-N. The full InChI is InChI=1S/C26H42O2.C17H23NO.C8H18N2O.C2H6.C2H4.CH5N.CH2O/c1-23(2)20-10-13-24(3)18-9-15-26(16-27)12-5-6-19(26)17(18)7-8-21(24)25(20,4)14-11-22(23)28;1-4-15(9-10-18-3)11-14(2)12-16-5-7-17(13-19)8-6-16;1-9-4-7-10-5-2-8(11)3-6-10;4*1-2/h16-22,28H,5-15H2,1-4H3;4-8,11,13,18H,9-10,12H2,1-3H3;8-9,11H,2-7H2,1H3;1-2H3;1-2H2;2H2,1H3;1H2/b;14-11+,15-4-;;;;;.
What are the key properties of ethane;ethene;formaldehyde;9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;methanamine;1-[2-(methylamino)ethyl]piperidin-4-ol;4-[(2E,4Z)-2-methyl-4-[2-(methylamino)ethyl]hexa-2,4-dienyl]benzaldehyde?
ethane;ethene;formaldehyde;9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;methanamine;1-[2-(methylamino)ethyl]piperidin-4-ol;4-[(2E,4Z)-2-methyl-4-[2-(methylamino)ethyl]hexa-2,4-dienyl]benzaldehyde has a molecular weight of 921.45 g/mol, XLogP of 10.44, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;formaldehyde;9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;methanamine;1-[2-(methylamino)ethyl]piperidin-4-ol;4-[(2E,4Z)-2-methyl-4-[2-(methylamino)ethyl]hexa-2,4-dienyl]benzaldehyde is sourced from PubChem (CID 145495114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).