(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

C40H63NO4 — CID 145477782

IUPAC(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
SMILESC=CC.CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(C=O)CCCC5C4CCC32)C1(C)C.CNCc1ccc(OC)cc1
InChIInChI=1S/C28H44O3.C9H13NO.C3H6/c1-18(30)31-24-12-15-27(5)22(25(24,2)3)11-14-26(4)20-10-16-28(17-29)13-6-7-21(28)19(20)8-9-23(26)27;1-10-7-8-3-5-9(11-2)6-4-8;1-3-2/h17,19-24H,6-16H2,1-5H3;3-6,10H,7H2,1-2H3;3H,1H2,2H3
InChIKeyLDZNDLUOKSGETD-UHFFFAOYSA-N
MW621.95 g/mol
LogP9.19
Rot. Bonds5

About (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

(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 (PubChem CID 145477782) has the molecular formula C40H63NO4 and a molecular weight of 621.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145477782
Molecular FormulaC40H63NO4
Molecular Weight621.95 g/mol
Exact Mass621.48
IUPAC Name(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
SMILESC=CC.CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(C=O)CCCC5C4CCC32)C1(C)C.CNCc1ccc(OC)cc1
InChIInChI=1S/C28H44O3.C9H13NO.C3H6/c1-18(30)31-24-12-15-27(5)22(25(24,2)3)11-14-26(4)20-10-16-28(17-29)13-6-7-21(28)19(20)8-9-23(26)27;1-10-7-8-3-5-9(11-2)6-4-8;1-3-2/h17,19-24H,6-16H2,1-5H3;3-6,10H,7H2,1-2H3;3H,1H2,2H3
InChIKeyLDZNDLUOKSGETD-UHFFFAOYSA-N
XLogP9.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.95
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(3S,5S)-3-hydroxy-3-[(5R,8S,9S,10R,13S,14R,17S)-3-[(4-methoxyphenyl)methylamino]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one
CID 46906785
4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-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-carbonyl]amino]methyl]benzoic acid
CID 145477900
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
formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene
CID 145170713
(3a-formamido-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) 3,3-dimethyl-4-oxobutanoate
CID 143847178
4-[[5b,8,8,11a-tetramethyl-3a-(1,3-thiazole-4-carbonylamino)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;prop-1-ene
CID 143847253
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-(4-methoxyphenyl)ethylcarbamoyl]-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]chrysen-9-yl] acetate
CID 59783382
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
9-methoxy-3a-(methoxymethyl)-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
CID 155223711
2-(7-acetyloxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl)acetic acid
CID 139588219
2-[(1R,4bR,7S,8aR,10aS)-7-acetyloxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 156580536

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC.CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(C=O)CCCC5C4CCC32)C1(C)C.CNCc1ccc(OC)cc1.
What is the InChIKey of (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?
The InChIKey is LDZNDLUOKSGETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O3.C9H13NO.C3H6/c1-18(30)31-24-12-15-27(5)22(25(24,2)3)11-14-26(4)20-10-16-28(17-29)13-6-7-21(28)19(20)8-9-23(26)27;1-10-7-8-3-5-9(11-2)6-4-8;1-3-2/h17,19-24H,6-16H2,1-5H3;3-6,10H,7H2,1-2H3;3H,1H2,2H3.
What are the key properties of (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?
(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 has a molecular weight of 621.95 g/mol, XLogP of 9.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145477782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).