[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate;N-[(Z)-[10-[(Z)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

C97H109Cl2N13O14 — CID 173331120

About [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate;N-[(Z)-[10-[(Z)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate;N-[(Z)-[10-[(Z)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol (PubChem CID 173331120) has the molecular formula C97H109Cl2N13O14 and a molecular weight of 1751.92 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate;N-[(Z)-[10-[(Z)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate;N-[(Z)-[10-[(Z)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
• PubChem CID: 173331120
• Molecular Formula: C97H109Cl2N13O14
• Molecular Weight: 1751.92 g/mol
• Exact Mass: 1749.76
• IUPAC Name: [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate;N-[(Z)-[10-[(Z)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
• SMILES: C(=N\NC1=NCCN1)\c1c2ccccc2c(/C=N\NC2=NCCN2)c2ccccc12.CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1.CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O.C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1
• InChI: InChI=1S/C41H47Cl2NO6.C22H22N8.C18H20O2.C16H20N4O6/c1-41-21-20-34-33-17-15-32(49-40(47)29-7-3-2-4-8-29)26-30(33)12-16-35(34)36(41)18-19-37(41)50-39(46)27-48-38(45)9-5-6-28-10-13-31(14-11-28)44(24-22-42)25-23-43;1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22;1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14;1-3-25-15(23)17-9-11(19-5-6-19)14(22)10(18-16(24)26-4-2)12(13(9)21)20-7-8-20/h2-4,7-8,10-11,13-15,17,26,34-37H,5-6,9,12,16,18-25,27H2,1H3;1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30);5-12,19-20H,3-4H2,1-2H3;3-8H2,1-2H3,(H,17,23)(H,18,24)/b;27-13-,28-14-;18-17+;/t34-,35-,36+,37+,41+;;;/m1.../s1
• InChIKey: QTENBLNIEHPHEO-JNQVHDLZSA-N
• XLogP: 14.80
• TPSA: 336.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1751.92
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate;N-[(Z)-[10-[(Z)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?

The IUPAC name of [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate;N-[(Z)-[10-[(Z)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol (CID 173331120) is [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate;N-[(Z)-[10-[(Z)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol.

What is the SMILES notation for [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate;N-[(Z)-[10-[(Z)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?

The canonical SMILES for [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate;N-[(Z)-[10-[(Z)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol is C(=N\NC1=NCCN1)\c1c2ccccc2c(/C=N\NC2=NCCN2)c2ccccc12.CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1.CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O.C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1.

What is the InChIKey of [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate;N-[(Z)-[10-[(Z)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?

The InChIKey is QTENBLNIEHPHEO-JNQVHDLZSA-N. The full InChI is InChI=1S/C41H47Cl2NO6.C22H22N8.C18H20O2.C16H20N4O6/c1-41-21-20-34-33-17-15-32(49-40(47)29-7-3-2-4-8-29)26-30(33)12-16-35(34)36(41)18-19-37(41)50-39(46)27-48-38(45)9-5-6-28-10-13-31(14-11-28)44(24-22-42)25-23-43;1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22;1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14;1-3-25-15(23)17-9-11(19-5-6-19)14(22)10(18-16(24)26-4-2)12(13(9)21)20-7-8-20/h2-4,7-8,10-11,13-15,17,26,34-37H,5-6,9,12,16,18-25,27H2,1H3;1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30);5-12,19-20H,3-4H2,1-2H3;3-8H2,1-2H3,(H,17,23)(H,18,24)/b;27-13-,28-14-;18-17+;/t34-,35-,36+,37+,41+;;;/m1.../s1.

What are the key properties of [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate;N-[(Z)-[10-[(Z)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol?

[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate;N-[(Z)-[10-[(Z)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol has a molecular weight of 1751.92 g/mol, XLogP of 14.80, 28 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate;N-[(Z)-[10-[(Z)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol is sourced from PubChem (CID 173331120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).