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

C51H79NO17 — CID 11389029

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

1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate (PubChem CID 11389029) has the molecular formula C51H79NO17 and a molecular weight of 978.18 g/mol. Its IUPAC name is 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate.

Molecular Properties

• Compound Name: 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate
• PubChem CID: 11389029
• Molecular Formula: C51H79NO17
• Molecular Weight: 978.18 g/mol
• Exact Mass: 977.53
• IUPAC Name: 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate
• SMILES: CO[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6[C@@H]5C[C@@H](OC(C)=O)[C@]5(C)[C@](O)(C(C)OC(=O)c7ccccc7N)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C51H79NO17/c1-25-41(54)45(61-10)42(55)47(64-25)69-44-27(3)63-40(24-37(44)60-9)68-43-26(2)62-39(23-36(43)59-8)67-31-17-18-48(6)30(21-31)15-16-33-34(48)22-38(66-29(5)53)49(7)50(57,19-20-51(33,49)58)28(4)65-46(56)32-13-11-12-14-35(32)52/h11-14,25-28,30-31,33-34,36-45,47,54-55,57-58H,15-24,52H2,1-10H3/t25-,26-,27-,28?,30+,31+,33-,34+,36+,37-,38-,39+,40+,41-,42-,43-,44-,45-,47+,48+,49-,50-,51+/m1/s1
• InChIKey: MJYQTHBEPNDXDD-DEXITYFNSA-N
• XLogP: 4.18
• TPSA: 242.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.18
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate (CID 11389029) is 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate.

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

The canonical SMILES for 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate is CO[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6[C@@H]5C[C@@H](OC(C)=O)[C@]5(C)[C@](O)(C(C)OC(=O)c7ccccc7N)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O.

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

The InChIKey is MJYQTHBEPNDXDD-DEXITYFNSA-N. The full InChI is InChI=1S/C51H79NO17/c1-25-41(54)45(61-10)42(55)47(64-25)69-44-27(3)63-40(24-37(44)60-9)68-43-26(2)62-39(23-36(43)59-8)67-31-17-18-48(6)30(21-31)15-16-33-34(48)22-38(66-29(5)53)49(7)50(57,19-20-51(33,49)58)28(4)65-46(56)32-13-11-12-14-35(32)52/h11-14,25-28,30-31,33-34,36-45,47,54-55,57-58H,15-24,52H2,1-10H3/t25-,26-,27-,28?,30+,31+,33-,34+,36+,37-,38-,39+,40+,41-,42-,43-,44-,45-,47+,48+,49-,50-,51+/m1/s1.

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

1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate has a molecular weight of 978.18 g/mol, XLogP of 4.18, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-aminobenzoate is sourced from PubChem (CID 11389029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).