(2R)-N,N'-bis[2-[(2E)-2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]-2-oxoethyl]-2-[3-(2-methoxyethoxy)-2-oxopropyl]pentanediamide

C59H82F2N6O15 — CID 162461051

IUPAC(2R)-N,N'-bis[2-[(2E)-2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]-2-oxoethyl]-2-[3-(2-methoxyethoxy)-2-oxopropyl]pentanediamide
SMILESCOCCOCC(=O)C[C@@H](CCC(=O)NCC(=O)N/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F)C(=O)NCC(=O)N/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C59H82F2N6O15/c1-32-20-42-40-11-9-35-23-37(14-16-52(35,3)56(40,60)44(71)25-54(42,5)58(32,79)46(73)29-68)64-66-49(76)27-62-48(75)13-8-34(22-39(70)31-82-19-18-81-7)51(78)63-28-50(77)67-65-38-15-17-53(4)36(24-38)10-12-41-43-21-33(2)59(80,47(74)30-69)55(43,6)26-45(72)57(41,53)61/h14-17,23-24,32-34,40-45,68-69,71-72,79-80H,8-13,18-22,25-31H2,1-7H3,(H,62,75)(H,63,78)(H,66,76)(H,67,77)/b64-37+,65-38+/t32-,33-,34-,40+,41+,42+,43+,44+,45+,52+,53+,54+,55+,56+,57+,58+,59+/m1/s1
InChIKeyPGNHWGFDMQAQPN-YQTHXWPQSA-N
MW1153.33 g/mol
LogP1.86
Rot. Bonds21

About (2R)-N,N'-bis[2-[(2E)-2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]-2-oxoethyl]-2-[3-(2-methoxyethoxy)-2-oxopropyl]pentanediamide

(2R)-N,N'-bis[2-[(2E)-2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]-2-oxoethyl]-2-[3-(2-methoxyethoxy)-2-oxopropyl]pentanediamide (PubChem CID 162461051) has the molecular formula C59H82F2N6O15 and a molecular weight of 1153.33 g/mol. Its IUPAC name is (2R)-N,N'-bis[2-[(2E)-2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]-2-oxoethyl]-2-[3-(2-methoxyethoxy)-2-oxopropyl]pentanediamide.

Molecular Properties

Compound Name(2R)-N,N'-bis[2-[(2E)-2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]-2-oxoethyl]-2-[3-(2-methoxyethoxy)-2-oxopropyl]pentanediamide
PubChem CID162461051
Molecular FormulaC59H82F2N6O15
Molecular Weight1153.33 g/mol
Exact Mass1152.58
IUPAC Name(2R)-N,N'-bis[2-[(2E)-2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]-2-oxoethyl]-2-[3-(2-methoxyethoxy)-2-oxopropyl]pentanediamide
SMILESCOCCOCC(=O)C[C@@H](CCC(=O)NCC(=O)N/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F)C(=O)NCC(=O)N/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C59H82F2N6O15/c1-32-20-42-40-11-9-35-23-37(14-16-52(35,3)56(40,60)44(71)25-54(42,5)58(32,79)46(73)29-68)64-66-49(76)27-62-48(75)13-8-34(22-39(70)31-82-19-18-81-7)51(78)63-28-50(77)67-65-38-15-17-53(4)36(24-38)10-12-41-43-21-33(2)59(80,47(74)30-69)55(43,6)26-45(72)57(41,53)61/h14-17,23-24,32-34,40-45,68-69,71-72,79-80H,8-13,18-22,25-31H2,1-7H3,(H,62,75)(H,63,78)(H,66,76)(H,67,77)/b64-37+,65-38+/t32-,33-,34-,40+,41+,42+,43+,44+,45+,52+,53+,54+,55+,56+,57+,58+,59+/m1/s1
InChIKeyPGNHWGFDMQAQPN-YQTHXWPQSA-N
XLogP1.86
TPSA332.17 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.33
LogP ≤ 51.86
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-N,N'-bis[2-[(2E)-2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]-2-oxoethyl]-2-[3-(2-methoxyethoxy)-2-oxopropyl]pentanediamide with MolForge

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Related Compounds

(2S)-N-[2-[(2E)-2-[(1S,2S,4R,5R,7R,9S,10R,11S)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-N'-[2-[(2E)-2-[(1R,2R,4S,5S,7S,9R,10S,11R)-10-fluoro-9-hydroxy-5-(2-hydroxyacetyl)-4,11-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-ylidene]hydrazinyl]-2-oxoethyl]-2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]pentanediamide
CID 155062337
N-[(E)-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]propanamide
CID 172918470
(8R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 175434953
(8S,9R,10S,11R,13R,14R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918511
(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 21140858
4-ethyl-N-[2-[[2-[2-[9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-N'-(2-hydroxypropyl)-2,2,4-trimethylpentanediamide;4-ethyl-N-[2-[[2-[2-[1-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)propylidene]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-N'-(2-hydroxypropyl)-2,2,4-trimethylpentanediamide;methane
CID 160530749
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydrochloride
CID 71082506
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;propane
CID 90689368
acetic acid;(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70542684
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;formic acid
CID 175553608
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate
CID 160841683
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;isothiocyanic acid
CID 175578797

Frequently Asked Questions

What is the IUPAC name of (2R)-N,N'-bis[2-[(2E)-2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]-2-oxoethyl]-2-[3-(2-methoxyethoxy)-2-oxopropyl]pentanediamide?
The IUPAC name of (2R)-N,N'-bis[2-[(2E)-2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]-2-oxoethyl]-2-[3-(2-methoxyethoxy)-2-oxopropyl]pentanediamide (CID 162461051) is (2R)-N,N'-bis[2-[(2E)-2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]-2-oxoethyl]-2-[3-(2-methoxyethoxy)-2-oxopropyl]pentanediamide.
What is the SMILES notation for (2R)-N,N'-bis[2-[(2E)-2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]-2-oxoethyl]-2-[3-(2-methoxyethoxy)-2-oxopropyl]pentanediamide?
The canonical SMILES for (2R)-N,N'-bis[2-[(2E)-2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]-2-oxoethyl]-2-[3-(2-methoxyethoxy)-2-oxopropyl]pentanediamide is COCCOCC(=O)C[C@@H](CCC(=O)NCC(=O)N/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F)C(=O)NCC(=O)N/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (2R)-N,N'-bis[2-[(2E)-2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]-2-oxoethyl]-2-[3-(2-methoxyethoxy)-2-oxopropyl]pentanediamide?
The InChIKey is PGNHWGFDMQAQPN-YQTHXWPQSA-N. The full InChI is InChI=1S/C59H82F2N6O15/c1-32-20-42-40-11-9-35-23-37(14-16-52(35,3)56(40,60)44(71)25-54(42,5)58(32,79)46(73)29-68)64-66-49(76)27-62-48(75)13-8-34(22-39(70)31-82-19-18-81-7)51(78)63-28-50(77)67-65-38-15-17-53(4)36(24-38)10-12-41-43-21-33(2)59(80,47(74)30-69)55(43,6)26-45(72)57(41,53)61/h14-17,23-24,32-34,40-45,68-69,71-72,79-80H,8-13,18-22,25-31H2,1-7H3,(H,62,75)(H,63,78)(H,66,76)(H,67,77)/b64-37+,65-38+/t32-,33-,34-,40+,41+,42+,43+,44+,45+,52+,53+,54+,55+,56+,57+,58+,59+/m1/s1.
What are the key properties of (2R)-N,N'-bis[2-[(2E)-2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]-2-oxoethyl]-2-[3-(2-methoxyethoxy)-2-oxopropyl]pentanediamide?
(2R)-N,N'-bis[2-[(2E)-2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]-2-oxoethyl]-2-[3-(2-methoxyethoxy)-2-oxopropyl]pentanediamide has a molecular weight of 1153.33 g/mol, XLogP of 1.86, 21 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N'-bis[2-[(2E)-2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinyl]-2-oxoethyl]-2-[3-(2-methoxyethoxy)-2-oxopropyl]pentanediamide is sourced from PubChem (CID 162461051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).