[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate

C50H80O18 — CID 162974356

About [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate

[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (PubChem CID 162974356) has the molecular formula C50H80O18 and a molecular weight of 969.17 g/mol. Its IUPAC name is [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.

Molecular Properties

• Compound Name: [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
• PubChem CID: 162974356
• Molecular Formula: C50H80O18
• Molecular Weight: 969.17 g/mol
• Exact Mass: 968.53
• IUPAC Name: [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
• SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](OC(C)=O)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@@H](O)[C@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
• InChI: InChI=1S/C50H80O18/c1-24-43(54)35(57-9)21-41(60-24)66-44-25(2)61-39(20-34(44)53)67-45-27(4)63-42(23-37(45)59-11)68-46-26(3)62-40(22-36(46)58-10)65-31-14-15-47(7)30(18-31)12-13-32-33(47)19-38(64-29(6)52)48(8)49(55,28(5)51)16-17-50(32,48)56/h12,24-27,31-46,53-56H,13-23H2,1-11H3/t24-,25-,26-,27-,31+,32-,33+,34-,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47+,48-,49-,50+/m1/s1
• InChIKey: MNLRSSZRDQTZAX-QXXZMECYSA-N
• XLogP: 3.77
• TPSA: 225.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.17
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (CID 162974356) is [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.

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

The canonical SMILES for [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](OC(C)=O)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@@H](O)[C@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1.

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

The InChIKey is MNLRSSZRDQTZAX-QXXZMECYSA-N. The full InChI is InChI=1S/C50H80O18/c1-24-43(54)35(57-9)21-41(60-24)66-44-25(2)61-39(20-34(44)53)67-45-27(4)63-42(23-37(45)59-11)68-46-26(3)62-40(22-36(46)58-10)65-31-14-15-47(7)30(18-31)12-13-32-33(47)19-38(64-29(6)52)48(8)49(55,28(5)51)16-17-50(32,48)56/h12,24-27,31-46,53-56H,13-23H2,1-11H3/t24-,25-,26-,27-,31+,32-,33+,34-,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47+,48-,49-,50+/m1/s1.

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

[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate has a molecular weight of 969.17 g/mol, XLogP of 3.77, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is sourced from PubChem (CID 162974356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).