[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-acetyloxy-17-[(2S,3S)-3-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl acetate

C57H84O22 — CID 10374013

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-acetyloxy-17-[(2S,3S)-3-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-acetyloxy-17-[(2S,3S)-3-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 10374013) has the molecular formula C57H84O22 and a molecular weight of 1121.28 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-acetyloxy-17-[(2S,3S)-3-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-acetyloxy-17-[(2S,3S)-3-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 10374013
• Molecular Formula: C57H84O22
• Molecular Weight: 1121.28 g/mol
• Exact Mass: 1120.55
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-acetyloxy-17-[(2S,3S)-3-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H](OC(C)=O)CC3=CC[C@H]4[C@@H]5C[C@H](O[C@@H]6O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]6OC(C)=O)[C@H]([C@H](C)[C@H](CCC(C)C)OC(C)=O)[C@@]5(C)CC[C@@H]4[C@]32C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C57H84O22/c1-26(2)16-19-43(70-31(7)60)27(3)47-44(77-54-52(75-36(12)65)50(73-34(10)63)48(28(4)68-54)71-32(8)61)24-42-40-18-17-38-22-39(69-30(6)59)23-46(57(38,15)41(40)20-21-56(42,47)14)79-55-53(76-37(13)66)51(74-35(11)64)49(72-33(9)62)45(78-55)25-67-29(5)58/h17,26-28,39-55H,16,18-25H2,1-15H3/t27-,28+,39-,40-,41+,42+,43+,44+,45-,46-,47+,48+,49-,50-,51+,52-,53-,54+,55+,56+,57+/m1/s1
• InChIKey: FCICFWKEZQARDU-ATZAPSNOSA-N
• XLogP: 6.11
• TPSA: 273.62 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.28
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-acetyloxy-17-[(2S,3S)-3-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl acetate (CID 10374013) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-acetyloxy-17-[(2S,3S)-3-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-acetyloxy-17-[(2S,3S)-3-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H](OC(C)=O)CC3=CC[C@H]4[C@@H]5C[C@H](O[C@@H]6O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]6OC(C)=O)[C@H]([C@H](C)[C@H](CCC(C)C)OC(C)=O)[C@@]5(C)CC[C@@H]4[C@]32C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-acetyloxy-17-[(2S,3S)-3-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is FCICFWKEZQARDU-ATZAPSNOSA-N. The full InChI is InChI=1S/C57H84O22/c1-26(2)16-19-43(70-31(7)60)27(3)47-44(77-54-52(75-36(12)65)50(73-34(10)63)48(28(4)68-54)71-32(8)61)24-42-40-18-17-38-22-39(69-30(6)59)23-46(57(38,15)41(40)20-21-56(42,47)14)79-55-53(76-37(13)66)51(74-35(11)64)49(72-33(9)62)45(78-55)25-67-29(5)58/h17,26-28,39-55H,16,18-25H2,1-15H3/t27-,28+,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,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-acetyloxy-17-[(2S,3S)-3-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-acetyloxy-17-[(2S,3S)-3-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 1121.28 g/mol, XLogP of 6.11, 19 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-acetyloxy-17-[(2S,3S)-3-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10374013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).