(5R,7S)-1-[3-[[3-[1-[3-[(R)-amino-(2-phenylethylamino)methyl]phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one

C43H55N4O5+ — CID 163181095

About (5R,7S)-1-[3-[[3-[1-[3-[(R)-amino-(2-phenylethylamino)methyl]phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one

(5R,7S)-1-[3-[[3-[1-[3-[(R)-amino-(2-phenylethylamino)methyl]phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one (PubChem CID 163181095) has the molecular formula C43H55N4O5+ and a molecular weight of 707.94 g/mol. Its IUPAC name is (5R,7S)-1-[3-[[3-[1-[3-[(R)-amino-(2-phenylethylamino)methyl]phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one.

Molecular Properties

• Compound Name: (5R,7S)-1-[3-[[3-[1-[3-[(R)-amino-(2-phenylethylamino)methyl]phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
• PubChem CID: 163181095
• Molecular Formula: C43H55N4O5+
• Molecular Weight: 707.94 g/mol
• Exact Mass: 707.42
• IUPAC Name: (5R,7S)-1-[3-[[3-[1-[3-[(R)-amino-(2-phenylethylamino)methyl]phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
• SMILES: CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3C(C4(c5cccc([C@H](N)NCCc6ccccc6)c5)CCCC4)=CN=C3C2)c1
• InChI: InChI=1S/C43H54N4O5/c1-2-9-34(48)24-36(50)25-35(49)16-14-31-15-17-40(51)41(22-31)52-29-47-27-37-38(26-46-39(37)28-47)43(19-6-7-20-43)33-13-8-12-32(23-33)42(44)45-21-18-30-10-4-3-5-11-30/h3-5,8,10-13,15,17,22-23,26-27,34,36,42,45,48,50-51H,2,6-7,9,14,16,18-21,24-25,28-29,44H2,1H3/p+1/t34-,36+,42+/m0/s1
• InChIKey: ZCZTUNFOPJMORT-WABHNEJRSA-O
• XLogP: 4.95
• TPSA: 141.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.94
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-[3-[[3-[1-[3-[(R)-amino-(2-phenylethylamino)methyl]phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?

The IUPAC name of (5R,7S)-1-[3-[[3-[1-[3-[(R)-amino-(2-phenylethylamino)methyl]phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one (CID 163181095) is (5R,7S)-1-[3-[[3-[1-[3-[(R)-amino-(2-phenylethylamino)methyl]phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one.

What is the SMILES notation for (5R,7S)-1-[3-[[3-[1-[3-[(R)-amino-(2-phenylethylamino)methyl]phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?

The canonical SMILES for (5R,7S)-1-[3-[[3-[1-[3-[(R)-amino-(2-phenylethylamino)methyl]phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one is CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3C(C4(c5cccc([C@H](N)NCCc6ccccc6)c5)CCCC4)=CN=C3C2)c1.

What is the InChIKey of (5R,7S)-1-[3-[[3-[1-[3-[(R)-amino-(2-phenylethylamino)methyl]phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?

The InChIKey is ZCZTUNFOPJMORT-WABHNEJRSA-O. The full InChI is InChI=1S/C43H54N4O5/c1-2-9-34(48)24-36(50)25-35(49)16-14-31-15-17-40(51)41(22-31)52-29-47-27-37-38(26-46-39(37)28-47)43(19-6-7-20-43)33-13-8-12-32(23-33)42(44)45-21-18-30-10-4-3-5-11-30/h3-5,8,10-13,15,17,22-23,26-27,34,36,42,45,48,50-51H,2,6-7,9,14,16,18-21,24-25,28-29,44H2,1H3/p+1/t34-,36+,42+/m0/s1.

What are the key properties of (5R,7S)-1-[3-[[3-[1-[3-[(R)-amino-(2-phenylethylamino)methyl]phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?

(5R,7S)-1-[3-[[3-[1-[3-[(R)-amino-(2-phenylethylamino)methyl]phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one has a molecular weight of 707.94 g/mol, XLogP of 4.95, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-1-[3-[[3-[1-[3-[(R)-amino-(2-phenylethylamino)methyl]phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 163181095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).