[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-acetyloxy-4-methoxy-2-methyloxan-3-yl] acetate

C57H90O27 — CID 102581069

About [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-acetyloxy-4-methoxy-2-methyloxan-3-yl] acetate

[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-acetyloxy-4-methoxy-2-methyloxan-3-yl] acetate (PubChem CID 102581069) has the molecular formula C57H90O27 and a molecular weight of 1207.32 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-acetyloxy-4-methoxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-acetyloxy-4-methoxy-2-methyloxan-3-yl] acetate
• PubChem CID: 102581069
• Molecular Formula: C57H90O27
• Molecular Weight: 1207.32 g/mol
• Exact Mass: 1206.57
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-acetyloxy-4-methoxy-2-methyloxan-3-yl] acetate
• SMILES: CO[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H](C(C)=O)[C@@]6(C)CC[C@@H]54)C3)O[C@@H]2C)[C@@H]1OC(C)=O
• InChI: InChI=1S/C57H90O27/c1-22(60)38-32(79-52-45(69)43(67)41(65)36(82-52)21-73-54-49(44(68)40(64)35(20-59)81-54)84-53-46(70)42(66)39(63)34(19-58)80-53)17-31-29-11-10-27-16-28(12-14-56(27,6)30(29)13-15-57(31,38)7)78-37-18-33(71-8)47(23(2)74-37)83-55-51(77-26(5)62)50(72-9)48(24(3)75-55)76-25(4)61/h10,23-24,28-55,58-59,63-70H,11-21H2,1-9H3/t23-,24-,28+,29-,30+,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49-,50+,51-,52-,53+,54-,55+,56+,57+/m1/s1
• InChIKey: WXSDNQPZZLHSLY-TZMJIOABSA-N
• XLogP: -1.86
• TPSA: 382.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.32
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-acetyloxy-4-methoxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-acetyloxy-4-methoxy-2-methyloxan-3-yl] acetate (CID 102581069) is [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-acetyloxy-4-methoxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-acetyloxy-4-methoxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-acetyloxy-4-methoxy-2-methyloxan-3-yl] acetate is CO[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H](C(C)=O)[C@@]6(C)CC[C@@H]54)C3)O[C@@H]2C)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-acetyloxy-4-methoxy-2-methyloxan-3-yl] acetate?

The InChIKey is WXSDNQPZZLHSLY-TZMJIOABSA-N. The full InChI is InChI=1S/C57H90O27/c1-22(60)38-32(79-52-45(69)43(67)41(65)36(82-52)21-73-54-49(44(68)40(64)35(20-59)81-54)84-53-46(70)42(66)39(63)34(19-58)80-53)17-31-29-11-10-27-16-28(12-14-56(27,6)30(29)13-15-57(31,38)7)78-37-18-33(71-8)47(23(2)74-37)83-55-51(77-26(5)62)50(72-9)48(24(3)75-55)76-25(4)61/h10,23-24,28-55,58-59,63-70H,11-21H2,1-9H3/t23-,24-,28+,29-,30+,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49-,50+,51-,52-,53+,54-,55+,56+,57+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-acetyloxy-4-methoxy-2-methyloxan-3-yl] acetate?

[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-acetyloxy-4-methoxy-2-methyloxan-3-yl] acetate has a molecular weight of 1207.32 g/mol, XLogP of -1.86, 18 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-5-acetyloxy-4-methoxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 102581069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).