(1R,2S,3S,10R,11S,13S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione

C51H68N2O6 — CID 163098352

IUPAC(1R,2S,3S,10R,11S,13S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione
SMILESC[C@H](O)CN[C@H]1C[C@@]2(C)[C@@H](CCC3=C([C@H](C)C[C@@H](O)[C@@H]4O[C@]4(C)[C@H]4CCC[C@H]4c4cccc(N)c4)C(=O)C[C@@]32C)[C@]2(C)[C@@H]3C=CC[C@](C)(C(=O)[C@@H]3c3cccc(O)c3)[C@@H]12
InChIInChI=1S/C51H68N2O6/c1-28(22-39(56)46-51(7,59-46)35-17-10-16-34(35)30-12-8-14-32(52)23-30)42-36-19-20-41-49(5,48(36,4)26-40(42)57)25-38(53-27-29(2)54)44-47(3)21-11-18-37(50(41,44)6)43(45(47)58)31-13-9-15-33(55)24-31/h8-9,11-15,18,23-24,28-29,34-35,37-39,41,43-44,46,53-56H,10,16-17,19-22,25-27,52H2,1-7H3/t28-,29+,34+,35+,37-,38+,39-,41-,43-,44-,46+,47+,48+,49+,50+,51-/m1/s1
InChIKeyZIDNNXMIERSZBI-IZKPTZTRSA-N
MW805.11 g/mol
LogP8.41
Rot. Bonds10

About (1R,2S,3S,10R,11S,13S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione

(1R,2S,3S,10R,11S,13S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione (PubChem CID 163098352) has the molecular formula C51H68N2O6 and a molecular weight of 805.11 g/mol. Its IUPAC name is (1R,2S,3S,10R,11S,13S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione.

Molecular Properties

Compound Name(1R,2S,3S,10R,11S,13S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione
PubChem CID163098352
Molecular FormulaC51H68N2O6
Molecular Weight805.11 g/mol
Exact Mass804.51
IUPAC Name(1R,2S,3S,10R,11S,13S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione
SMILESC[C@H](O)CN[C@H]1C[C@@]2(C)[C@@H](CCC3=C([C@H](C)C[C@@H](O)[C@@H]4O[C@]4(C)[C@H]4CCC[C@H]4c4cccc(N)c4)C(=O)C[C@@]32C)[C@]2(C)[C@@H]3C=CC[C@](C)(C(=O)[C@@H]3c3cccc(O)c3)[C@@H]12
InChIInChI=1S/C51H68N2O6/c1-28(22-39(56)46-51(7,59-46)35-17-10-16-34(35)30-12-8-14-32(52)23-30)42-36-19-20-41-49(5,48(36,4)26-40(42)57)25-38(53-27-29(2)54)44-47(3)21-11-18-37(50(41,44)6)43(45(47)58)31-13-9-15-33(55)24-31/h8-9,11-15,18,23-24,28-29,34-35,37-39,41,43-44,46,53-56H,10,16-17,19-22,25-27,52H2,1-7H3/t28-,29+,34+,35+,37-,38+,39-,41-,43-,44-,46+,47+,48+,49+,50+,51-/m1/s1
InChIKeyZIDNNXMIERSZBI-IZKPTZTRSA-N
XLogP8.41
TPSA145.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.11
LogP ≤ 58.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,3S,10R,11S,13S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,10R,11S,13S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione?
The IUPAC name of (1R,2S,3S,10R,11S,13S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione (CID 163098352) is (1R,2S,3S,10R,11S,13S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione.
What is the SMILES notation for (1R,2S,3S,10R,11S,13S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione?
The canonical SMILES for (1R,2S,3S,10R,11S,13S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione is C[C@H](O)CN[C@H]1C[C@@]2(C)[C@@H](CCC3=C([C@H](C)C[C@@H](O)[C@@H]4O[C@]4(C)[C@H]4CCC[C@H]4c4cccc(N)c4)C(=O)C[C@@]32C)[C@]2(C)[C@@H]3C=CC[C@](C)(C(=O)[C@@H]3c3cccc(O)c3)[C@@H]12.
What is the InChIKey of (1R,2S,3S,10R,11S,13S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione?
The InChIKey is ZIDNNXMIERSZBI-IZKPTZTRSA-N. The full InChI is InChI=1S/C51H68N2O6/c1-28(22-39(56)46-51(7,59-46)35-17-10-16-34(35)30-12-8-14-32(52)23-30)42-36-19-20-41-49(5,48(36,4)26-40(42)57)25-38(53-27-29(2)54)44-47(3)21-11-18-37(50(41,44)6)43(45(47)58)31-13-9-15-33(55)24-31/h8-9,11-15,18,23-24,28-29,34-35,37-39,41,43-44,46,53-56H,10,16-17,19-22,25-27,52H2,1-7H3/t28-,29+,34+,35+,37-,38+,39-,41-,43-,44-,46+,47+,48+,49+,50+,51-/m1/s1.
What are the key properties of (1R,2S,3S,10R,11S,13S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione?
(1R,2S,3S,10R,11S,13S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione has a molecular weight of 805.11 g/mol, XLogP of 8.41, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,10R,11S,13S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-13-[[(2S)-2-hydroxypropyl]amino]-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione is sourced from PubChem (CID 163098352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).