(19S)-7-[1-[7-[4-[(11R,13S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]oxy-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione — IUPAC name, SMILES, InChIKey & properties

Name: (19S)-7-[1-[7-[4-[(11R,13S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]oxy-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (19S)-7-[1-[7-[4-[(11R,13S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]oxy-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

(19S)-7-[1-[7-[4-[(11R,13S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]oxy-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (PubChem CID 170410813) has the molecular formula C62H77N5O7 and a molecular weight of 1004.33 g/mol. Its IUPAC name is (19S)-7-[1-[7-[4-[(11R,13S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]oxy-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name	(19S)-7-[1-[7-[4-[(11R,13S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]oxy-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
PubChem CID	170410813
Molecular Formula	C62H77N5O7
Molecular Weight	1004.33 g/mol
Exact Mass	1003.58
IUPAC Name	(19S)-7-[1-[7-[4-[(11R,13S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]oxy-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC4CCN(CCCCCCCN(C)c5ccc([C@H]6C[C@@]7(C)C(CC[C@@H]7C(C)=O)C7CCC8=CC(=O)CCC8=C76)cc5)CC4)ccc3nc2-1
InChI	InChI=1S/C62H77N5O7/c1-7-62(72)53-33-55-58-41(35-67(55)59(70)50(53)37-73-60(62)71)32-47-49(36-64(4)5)56(24-23-54(47)63-58)74-44-25-29-66(30-26-44)28-12-10-8-9-11-27-65(6)42-16-13-39(14-17-42)48-34-61(3)51(38(2)68)21-22-52(61)46-19-15-40-31-43(69)18-20-45(40)57(46)48/h13-14,16-17,23-24,31-33,44,46,48,51-52,72H,7-12,15,18-22,25-30,34-37H2,1-6H3/t46?,48-,51-,52?,61-,62+/m1/s1
InChIKey	QUUGLEWWHFOGFA-NIJNESOQSA-N
XLogP	10.18
TPSA	134.51 Å²
H-Bond Donors	1
H-Bond Acceptors	12
Rotatable Bonds	16
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.33
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (19S)-7-[1-[7-[4-[(11R,13S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]oxy-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19S)-7-[1-[7-[4-[(11R,13S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]oxy-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The IUPAC name of (19S)-7-[1-[7-[4-[(11R,13S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]oxy-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (CID 170410813) is (19S)-7-[1-[7-[4-[(11R,13S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]oxy-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

What is the SMILES notation for (19S)-7-[1-[7-[4-[(11R,13S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]oxy-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The canonical SMILES for (19S)-7-[1-[7-[4-[(11R,13S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]oxy-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC4CCN(CCCCCCCN(C)c5ccc([C@H]6C[C@@]7(C)C(CC[C@@H]7C(C)=O)C7CCC8=CC(=O)CCC8=C76)cc5)CC4)ccc3nc2-1.

What is the InChIKey of (19S)-7-[1-[7-[4-[(11R,13S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]oxy-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The InChIKey is QUUGLEWWHFOGFA-NIJNESOQSA-N. The full InChI is InChI=1S/C62H77N5O7/c1-7-62(72)53-33-55-58-41(35-67(55)59(70)50(53)37-73-60(62)71)32-47-49(36-64(4)5)56(24-23-54(47)63-58)74-44-25-29-66(30-26-44)28-12-10-8-9-11-27-65(6)42-16-13-39(14-17-42)48-34-61(3)51(38(2)68)21-22-52(61)46-19-15-40-31-43(69)18-20-45(40)57(46)48/h13-14,16-17,23-24,31-33,44,46,48,51-52,72H,7-12,15,18-22,25-30,34-37H2,1-6H3/t46?,48-,51-,52?,61-,62+/m1/s1.

What are the key properties of (19S)-7-[1-[7-[4-[(11R,13S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]oxy-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

Where does this data come from?

All data for (19S)-7-[1-[7-[4-[(11R,13S,17S)-17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]oxy-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 170410813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).