4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(6-methoxy-3-pyridinyl)-methylamino]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C50H76N4O7 — CID 138456584

IUPAC4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(6-methoxy-3-pyridinyl)-methylamino]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc(N(C)N(CCN(C)C)/C(=C(/C)C=O)C23CC[C@]4(C)C(CCC5C6(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C6CCC54C)C2=C(C(C)C)C(=O)C3)cn1
InChIInChI=1S/C50H76N4O7/c1-31(2)41-35(56)27-50(43(32(3)30-55)54(26-25-52(11)12)53(13)33-15-18-39(60-14)51-29-33)24-23-48(9)34(42(41)50)16-17-37-47(8)21-20-38(61-40(57)28-45(4,5)44(58)59)46(6,7)36(47)19-22-49(37,48)10/h15,18,29-31,34,36-38H,16-17,19-28H2,1-14H3,(H,58,59)/b43-32-/t34?,36?,37?,38?,47?,48-,49?,50?/m1/s1
InChIKeyYGEDYQVACHNXIJ-FHLBKGTJSA-N
MW845.18 g/mol
LogP9.17
Rot. Bonds14

About 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(6-methoxy-3-pyridinyl)-methylamino]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(6-methoxy-3-pyridinyl)-methylamino]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 138456584) has the molecular formula C50H76N4O7 and a molecular weight of 845.18 g/mol. Its IUPAC name is 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(6-methoxy-3-pyridinyl)-methylamino]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(6-methoxy-3-pyridinyl)-methylamino]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID138456584
Molecular FormulaC50H76N4O7
Molecular Weight845.18 g/mol
Exact Mass844.57
IUPAC Name4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(6-methoxy-3-pyridinyl)-methylamino]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc(N(C)N(CCN(C)C)/C(=C(/C)C=O)C23CC[C@]4(C)C(CCC5C6(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C6CCC54C)C2=C(C(C)C)C(=O)C3)cn1
InChIInChI=1S/C50H76N4O7/c1-31(2)41-35(56)27-50(43(32(3)30-55)54(26-25-52(11)12)53(13)33-15-18-39(60-14)51-29-33)24-23-48(9)34(42(41)50)16-17-37-47(8)21-20-38(61-40(57)28-45(4,5)44(58)59)46(6,7)36(47)19-22-49(37,48)10/h15,18,29-31,34,36-38H,16-17,19-28H2,1-14H3,(H,58,59)/b43-32-/t34?,36?,37?,38?,47?,48-,49?,50?/m1/s1
InChIKeyYGEDYQVACHNXIJ-FHLBKGTJSA-N
XLogP9.17
TPSA129.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.18
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(6-methoxy-3-pyridinyl)-methylamino]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(6-methoxy-3-pyridinyl)-methylamino]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(6-methoxy-3-pyridinyl)-methylamino]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 138456584) is 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(6-methoxy-3-pyridinyl)-methylamino]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(6-methoxy-3-pyridinyl)-methylamino]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(6-methoxy-3-pyridinyl)-methylamino]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is COc1ccc(N(C)N(CCN(C)C)/C(=C(/C)C=O)C23CC[C@]4(C)C(CCC5C6(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C6CCC54C)C2=C(C(C)C)C(=O)C3)cn1.
What is the InChIKey of 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(6-methoxy-3-pyridinyl)-methylamino]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is YGEDYQVACHNXIJ-FHLBKGTJSA-N. The full InChI is InChI=1S/C50H76N4O7/c1-31(2)41-35(56)27-50(43(32(3)30-55)54(26-25-52(11)12)53(13)33-15-18-39(60-14)51-29-33)24-23-48(9)34(42(41)50)16-17-37-47(8)21-20-38(61-40(57)28-45(4,5)44(58)59)46(6,7)36(47)19-22-49(37,48)10/h15,18,29-31,34,36-38H,16-17,19-28H2,1-14H3,(H,58,59)/b43-32-/t34?,36?,37?,38?,47?,48-,49?,50?/m1/s1.
What are the key properties of 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(6-methoxy-3-pyridinyl)-methylamino]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(6-methoxy-3-pyridinyl)-methylamino]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 845.18 g/mol, XLogP of 9.17, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(6-methoxy-3-pyridinyl)-methylamino]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 138456584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).