Meproscillarin

C₃₁H₄₄O₈ — CID 15942714

About Meproscillarin

Meproscillarin (PubChem CID 15942714) has the molecular formula C₃₁H₄₄O₈ and a molecular weight of 544.69 g/mol. Its IUPAC name is 5-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

• Compound Name: Meproscillarin
• PubChem CID: 15942714
• Molecular Formula: C₃₁H₄₄O₈
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.30
• IUPAC Name: 5-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
• SMILES: CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)O[C@H]1C
• InChI: InChI=1S/C31H44O8/c1-17-27(36-4)25(33)26(34)28(38-17)39-20-9-12-29(2)19(15-20)6-7-23-22(29)10-13-30(3)21(11-14-31(23,30)35)18-5-8-24(32)37-16-18/h5,8,15-17,20-23,25-28,33-35H,6-7,9-14H2,1-4H3/t17-,20-,21+,22-,23+,25-,26+,27-,28-,29-,30+,31-/m0/s1
• InChIKey: RKWPZPDLTYBKCL-RVZGXXANSA-N
• XLogP: 3.67
• TPSA: 118.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Meproscillarin?

The IUPAC name of Meproscillarin (CID 15942714) is 5-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.

What is the SMILES notation for Meproscillarin?

The canonical SMILES for Meproscillarin is CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)O[C@H]1C.

What is the InChIKey of Meproscillarin?

The InChIKey is RKWPZPDLTYBKCL-RVZGXXANSA-N. The full InChI is InChI=1S/C31H44O8/c1-17-27(36-4)25(33)26(34)28(38-17)39-20-9-12-29(2)19(15-20)6-7-23-22(29)10-13-30(3)21(11-14-31(23,30)35)18-5-8-24(32)37-16-18/h5,8,15-17,20-23,25-28,33-35H,6-7,9-14H2,1-4H3/t17-,20-,21+,22-,23+,25-,26+,27-,28-,29-,30+,31-/m0/s1.

What are the key properties of Meproscillarin?

Meproscillarin has a molecular weight of 544.69 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Meproscillarin is sourced from PubChem (CID 15942714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15942714 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1705 — approved-drug record (CC BY-SA 4.0)

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