[(3R,4R,5R,6S)-6-[[(2S,3S,4aS,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

C32H50O11 — CID 162924013

About [(3R,4R,5R,6S)-6-[[(2S,3S,4aS,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

[(3R,4R,5R,6S)-6-[[(2S,3S,4aS,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate (PubChem CID 162924013) has the molecular formula C32H50O11 and a molecular weight of 610.74 g/mol. Its IUPAC name is [(3R,4R,5R,6S)-6-[[(2S,3S,4aS,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4R,5R,6S)-6-[[(2S,3S,4aS,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
• PubChem CID: 162924013
• Molecular Formula: C32H50O11
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.34
• IUPAC Name: [(3R,4R,5R,6S)-6-[[(2S,3S,4aS,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
• SMILES: C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@H]2C[C@@H]1O[C@@H]1OC[C@@H](OC(C)=O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C32H50O11/c1-7-31(5)13-17-8-9-21-30(3,4)22(42-29-27(38)24(35)19(14-33)41-29)10-11-32(21,6)18(17)12-23(31)43-28-26(37)25(36)20(15-39-28)40-16(2)34/h7,13,18-29,33,35-38H,1,8-12,14-15H2,2-6H3/t18-,19-,20+,21+,22+,23-,24-,25-,26+,27+,28-,29-,31-,32-/m0/s1
• InChIKey: YCGSCIAVSIGKCJ-YGCMHHGUSA-N
• XLogP: 1.58
• TPSA: 164.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6S)-6-[[(2S,3S,4aS,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?

The IUPAC name of [(3R,4R,5R,6S)-6-[[(2S,3S,4aS,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate (CID 162924013) is [(3R,4R,5R,6S)-6-[[(2S,3S,4aS,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate.

What is the SMILES notation for [(3R,4R,5R,6S)-6-[[(2S,3S,4aS,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?

The canonical SMILES for [(3R,4R,5R,6S)-6-[[(2S,3S,4aS,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate is C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@H]2C[C@@H]1O[C@@H]1OC[C@@H](OC(C)=O)[C@H](O)[C@H]1O.

What is the InChIKey of [(3R,4R,5R,6S)-6-[[(2S,3S,4aS,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?

The InChIKey is YCGSCIAVSIGKCJ-YGCMHHGUSA-N. The full InChI is InChI=1S/C32H50O11/c1-7-31(5)13-17-8-9-21-30(3,4)22(42-29-27(38)24(35)19(14-33)41-29)10-11-32(21,6)18(17)12-23(31)43-28-26(37)25(36)20(15-39-28)40-16(2)34/h7,13,18-29,33,35-38H,1,8-12,14-15H2,2-6H3/t18-,19-,20+,21+,22+,23-,24-,25-,26+,27+,28-,29-,31-,32-/m0/s1.

What are the key properties of [(3R,4R,5R,6S)-6-[[(2S,3S,4aS,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?

[(3R,4R,5R,6S)-6-[[(2S,3S,4aS,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate has a molecular weight of 610.74 g/mol, XLogP of 1.58, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R,6S)-6-[[(2S,3S,4aS,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 162924013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).