(2R,3S,4S,6S)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,10-dihydrophenanthren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4-diol

C30H32O8 — CID 134570579

About (2R,3S,4S,6S)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,10-dihydrophenanthren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4-diol

(2R,3S,4S,6S)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,10-dihydrophenanthren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 134570579) has the molecular formula C30H32O8 and a molecular weight of 520.58 g/mol. Its IUPAC name is (2R,3S,4S,6S)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,10-dihydrophenanthren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4S,6S)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,10-dihydrophenanthren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 134570579
• Molecular Formula: C30H32O8
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.21
• IUPAC Name: (2R,3S,4S,6S)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,10-dihydrophenanthren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4-diol
• SMILES: OC[C@@H]1C[C@H](O)[C@H](O)[C@@H](C#Cc2ccc3c(c2)CCc2cc(C#C[C@H]4O[C@H](CO)C[C@H](O)[C@@H]4O)ccc2-3)O1
• InChI: InChI=1S/C30H32O8/c31-15-21-13-25(33)29(35)27(37-21)9-3-17-1-7-23-19(11-17)5-6-20-12-18(2-8-24(20)23)4-10-28-30(36)26(34)14-22(16-32)38-28/h1-2,7-8,11-12,21-22,25-36H,5-6,13-16H2/t21-,22-,25-,26-,27+,28+,29-,30-/m0/s1
• InChIKey: GGGVTNZSXGNKGO-RFDFDLJOSA-N
• XLogP: -0.10
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,6S)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,10-dihydrophenanthren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4-diol?

The IUPAC name of (2R,3S,4S,6S)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,10-dihydrophenanthren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4-diol (CID 134570579) is (2R,3S,4S,6S)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,10-dihydrophenanthren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4-diol.

What is the SMILES notation for (2R,3S,4S,6S)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,10-dihydrophenanthren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4-diol?

The canonical SMILES for (2R,3S,4S,6S)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,10-dihydrophenanthren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4-diol is OC[C@@H]1C[C@H](O)[C@H](O)[C@@H](C#Cc2ccc3c(c2)CCc2cc(C#C[C@H]4O[C@H](CO)C[C@H](O)[C@@H]4O)ccc2-3)O1.

What is the InChIKey of (2R,3S,4S,6S)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,10-dihydrophenanthren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4-diol?

The InChIKey is GGGVTNZSXGNKGO-RFDFDLJOSA-N. The full InChI is InChI=1S/C30H32O8/c31-15-21-13-25(33)29(35)27(37-21)9-3-17-1-7-23-19(11-17)5-6-20-12-18(2-8-24(20)23)4-10-28-30(36)26(34)14-22(16-32)38-28/h1-2,7-8,11-12,21-22,25-36H,5-6,13-16H2/t21-,22-,25-,26-,27+,28+,29-,30-/m0/s1.

What are the key properties of (2R,3S,4S,6S)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,10-dihydrophenanthren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4-diol?

(2R,3S,4S,6S)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,10-dihydrophenanthren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 520.58 g/mol, XLogP of -0.10, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,6S)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,10-dihydrophenanthren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 134570579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).