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

C47H74O15 — CID 123632469

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

[(3R,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-[3,5-dihydroxy-4-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate (PubChem CID 123632469) has the molecular formula C47H74O15 and a molecular weight of 879.09 g/mol. Its IUPAC name is [(3R,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-[3,5-dihydroxy-4-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3R,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-[3,5-dihydroxy-4-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
• PubChem CID: 123632469
• Molecular Formula: C47H74O15
• Molecular Weight: 879.09 g/mol
• Exact Mass: 878.50
• IUPAC Name: [(3R,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-[3,5-dihydroxy-4-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@H](OC4CC(OC)C(OC5CC(OC)C(OC6OC(C)C(O)C(CO)C6O)C(C)O5)C(C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C
• InChI: InChI=1S/C47H74O15/c1-11-23(2)43(52)60-36-19-33-32(47(53)17-15-31(24(3)49)46(36,47)8)13-12-28-18-29(14-16-45(28,33)7)59-37-20-34(54-9)41(26(5)56-37)61-38-21-35(55-10)42(27(6)57-38)62-44-40(51)30(22-48)39(50)25(4)58-44/h11-12,25-27,29-42,44,48,50-51,53H,13-22H2,1-10H3/t25?,26?,27?,29-,30?,31-,32-,33+,34?,35?,36-,37?,38?,39?,40?,41?,42?,44?,45+,46+,47+/m1/s1
• InChIKey: WTVIRLYYLILTSQ-HGWXSAEESA-N
• XLogP: 4.29
• TPSA: 198.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.09
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3R,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-[3,5-dihydroxy-4-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate (CID 123632469) is [(3R,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-[3,5-dihydroxy-4-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate.

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

The canonical SMILES for [(3R,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-[3,5-dihydroxy-4-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@H](OC4CC(OC)C(OC5CC(OC)C(OC6OC(C)C(O)C(CO)C6O)C(C)O5)C(C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C.

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

The InChIKey is WTVIRLYYLILTSQ-HGWXSAEESA-N. The full InChI is InChI=1S/C47H74O15/c1-11-23(2)43(52)60-36-19-33-32(47(53)17-15-31(24(3)49)46(36,47)8)13-12-28-18-29(14-16-45(28,33)7)59-37-20-34(54-9)41(26(5)56-37)61-38-21-35(55-10)42(27(6)57-38)62-44-40(51)30(22-48)39(50)25(4)58-44/h11-12,25-27,29-42,44,48,50-51,53H,13-22H2,1-10H3/t25?,26?,27?,29-,30?,31-,32-,33+,34?,35?,36-,37?,38?,39?,40?,41?,42?,44?,45+,46+,47+/m1/s1.

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

[(3R,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-[3,5-dihydroxy-4-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate has a molecular weight of 879.09 g/mol, XLogP of 4.29, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[5-[5-[3,5-dihydroxy-4-(hydroxymethyl)-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 123632469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).