6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane

C45H64N6O3S — CID 157137067

IUPAC6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CCCCCCO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=C)CC[C@]4(C)[C@H]3CC[C@]12C)C1(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C45H64N6O3S/c1-30-13-17-43(3)32(27-30)9-10-35-36-11-12-39(44(36,4)18-14-37(35)43)54-24-7-5-6-8-26-55(46,52)45(19-20-45)38-28-40(51-23-25-53-29-31(51)2)50-42(49-38)34-16-22-48-41-33(34)15-21-47-41/h15-16,21-22,28,31-32,35-37,39,46H,1,5-14,17-20,23-27,29H2,2-4H3,(H,47,48)/t31-,32+,35+,36+,37+,39+,43+,44+,55?/m1/s1
InChIKeyIZKPFTAUIWXHGI-WZSIOXDVSA-N
MW769.11 g/mol
LogP9.83
Rot. Bonds12

About 6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane

6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane (PubChem CID 157137067) has the molecular formula C45H64N6O3S and a molecular weight of 769.11 g/mol. Its IUPAC name is 6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane.

Molecular Properties

Compound Name6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
PubChem CID157137067
Molecular FormulaC45H64N6O3S
Molecular Weight769.11 g/mol
Exact Mass768.48
IUPAC Name6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CCCCCCO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=C)CC[C@]4(C)[C@H]3CC[C@]12C)C1(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C45H64N6O3S/c1-30-13-17-43(3)32(27-30)9-10-35-36-11-12-39(44(36,4)18-14-37(35)43)54-24-7-5-6-8-26-55(46,52)45(19-20-45)38-28-40(51-23-25-53-29-31(51)2)50-42(49-38)34-16-22-48-41-33(34)15-21-47-41/h15-16,21-22,28,31-32,35-37,39,46H,1,5-14,17-20,23-27,29H2,2-4H3,(H,47,48)/t31-,32+,35+,36+,37+,39+,43+,44+,55?/m1/s1
InChIKeyIZKPFTAUIWXHGI-WZSIOXDVSA-N
XLogP9.83
TPSA117.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.11
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane?
The IUPAC name of 6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane (CID 157137067) is 6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane.
What is the SMILES notation for 6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane?
The canonical SMILES for 6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane is [H]N=S(=O)(CCCCCCO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=C)CC[C@]4(C)[C@H]3CC[C@]12C)C1(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1.
What is the InChIKey of 6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane?
The InChIKey is IZKPFTAUIWXHGI-WZSIOXDVSA-N. The full InChI is InChI=1S/C45H64N6O3S/c1-30-13-17-43(3)32(27-30)9-10-35-36-11-12-39(44(36,4)18-14-37(35)43)54-24-7-5-6-8-26-55(46,52)45(19-20-45)38-28-40(51-23-25-53-29-31(51)2)50-42(49-38)34-16-22-48-41-33(34)15-21-47-41/h15-16,21-22,28,31-32,35-37,39,46H,1,5-14,17-20,23-27,29H2,2-4H3,(H,47,48)/t31-,32+,35+,36+,37+,39+,43+,44+,55?/m1/s1.
What are the key properties of 6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane?
6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane has a molecular weight of 769.11 g/mol, XLogP of 9.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]hexyl-imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane is sourced from PubChem (CID 157137067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).