(Z)-but-2-enedioic acid;(8S,10S,13S,14S,16R,17S)-17-[2-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

C37H48N4O6 — CID 6438403

IUPAC(Z)-but-2-enedioic acid;(8S,10S,13S,14S,16R,17S)-17-[2-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCCNc1cccnc1N1CCN(CC(=O)[C@H]2[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4=CC[C@@]32C)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C33H44N4O2.C4H4O4/c1-5-34-28-7-6-14-35-31(28)37-17-15-36(16-18-37)21-29(39)30-22(2)19-27-25-9-8-23-20-24(38)10-12-32(23,3)26(25)11-13-33(27,30)4;5-3(6)1-2-4(7)8/h6-7,10-12,14,20,22,25,27,30,34H,5,8-9,13,15-19,21H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t22-,25-,27+,30-,32+,33+;/m1./s1
InChIKeyXNDQWPIMUDVRGY-IBFSQUBVSA-N
MW644.81 g/mol
LogP5.01
Rot. Bonds8

About (Z)-but-2-enedioic acid;(8S,10S,13S,14S,16R,17S)-17-[2-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

(Z)-but-2-enedioic acid;(8S,10S,13S,14S,16R,17S)-17-[2-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 6438403) has the molecular formula C37H48N4O6 and a molecular weight of 644.81 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(8S,10S,13S,14S,16R,17S)-17-[2-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(8S,10S,13S,14S,16R,17S)-17-[2-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID6438403
Molecular FormulaC37H48N4O6
Molecular Weight644.81 g/mol
Exact Mass644.36
IUPAC Name(Z)-but-2-enedioic acid;(8S,10S,13S,14S,16R,17S)-17-[2-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCCNc1cccnc1N1CCN(CC(=O)[C@H]2[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4=CC[C@@]32C)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C33H44N4O2.C4H4O4/c1-5-34-28-7-6-14-35-31(28)37-17-15-36(16-18-37)21-29(39)30-22(2)19-27-25-9-8-23-20-24(38)10-12-32(23,3)26(25)11-13-33(27,30)4;5-3(6)1-2-4(7)8/h6-7,10-12,14,20,22,25,27,30,34H,5,8-9,13,15-19,21H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t22-,25-,27+,30-,32+,33+;/m1./s1
InChIKeyXNDQWPIMUDVRGY-IBFSQUBVSA-N
XLogP5.01
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.81
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;(8S,10S,13S,14S,16R,17S)-17-[2-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(8S,10S,13S,14S,16R,17S)-17-[2-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (Z)-but-2-enedioic acid;(8S,10S,13S,14S,16R,17S)-17-[2-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 6438403) is (Z)-but-2-enedioic acid;(8S,10S,13S,14S,16R,17S)-17-[2-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;(8S,10S,13S,14S,16R,17S)-17-[2-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (Z)-but-2-enedioic acid;(8S,10S,13S,14S,16R,17S)-17-[2-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is CCNc1cccnc1N1CCN(CC(=O)[C@H]2[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4=CC[C@@]32C)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(8S,10S,13S,14S,16R,17S)-17-[2-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is XNDQWPIMUDVRGY-IBFSQUBVSA-N. The full InChI is InChI=1S/C33H44N4O2.C4H4O4/c1-5-34-28-7-6-14-35-31(28)37-17-15-36(16-18-37)21-29(39)30-22(2)19-27-25-9-8-23-20-24(38)10-12-32(23,3)26(25)11-13-33(27,30)4;5-3(6)1-2-4(7)8/h6-7,10-12,14,20,22,25,27,30,34H,5,8-9,13,15-19,21H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t22-,25-,27+,30-,32+,33+;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;(8S,10S,13S,14S,16R,17S)-17-[2-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
(Z)-but-2-enedioic acid;(8S,10S,13S,14S,16R,17S)-17-[2-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 644.81 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(8S,10S,13S,14S,16R,17S)-17-[2-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 6438403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).