N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide

C47H72N2O11 — CID 129225073

About N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide

N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide (PubChem CID 129225073) has the molecular formula C47H72N2O11 and a molecular weight of 841.10 g/mol. Its IUPAC name is N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide
• PubChem CID: 129225073
• Molecular Formula: C47H72N2O11
• Molecular Weight: 841.10 g/mol
• Exact Mass: 840.51
• IUPAC Name: N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NC2C(OC3C(O)COC(O[C@H]4CC5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@H](C)CCCC(C)C)C3NC(C)=O)OCC(O)C2O)cc1
• InChI: InChI=1S/C47H72N2O11/c1-25(2)9-8-10-26(3)38-37(22-34-32-16-13-29-21-30(51)17-19-46(29,5)33(32)18-20-47(34,38)6)59-45-40(48-27(4)50)42(36(53)24-58-45)60-44-39(41(54)35(52)23-57-44)49-43(55)28-11-14-31(56-7)15-12-28/h11-15,25-26,30,32-42,44-45,51-54H,8-10,16-24H2,1-7H3,(H,48,50)(H,49,55)/t26-,30+,32-,33+,34?,35?,36?,37+,38+,39?,40?,41?,42?,44?,45?,46+,47+/m1/s1
• InChIKey: AUOVALBLOLOOOI-AFULRGSVSA-N
• XLogP: 4.88
• TPSA: 185.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.10
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide (CID 129225073) is N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide.

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

The canonical SMILES for N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC2C(OC3C(O)COC(O[C@H]4CC5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@H](C)CCCC(C)C)C3NC(C)=O)OCC(O)C2O)cc1.

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

The InChIKey is AUOVALBLOLOOOI-AFULRGSVSA-N. The full InChI is InChI=1S/C47H72N2O11/c1-25(2)9-8-10-26(3)38-37(22-34-32-16-13-29-21-30(51)17-19-46(29,5)33(32)18-20-47(34,38)6)59-45-40(48-27(4)50)42(36(53)24-58-45)60-44-39(41(54)35(52)23-57-44)49-43(55)28-11-14-31(56-7)15-12-28/h11-15,25-26,30,32-42,44-45,51-54H,8-10,16-24H2,1-7H3,(H,48,50)(H,49,55)/t26-,30+,32-,33+,34?,35?,36?,37+,38+,39?,40?,41?,42?,44?,45?,46+,47+/m1/s1.

What are the key properties of N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide?

N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide has a molecular weight of 841.10 g/mol, XLogP of 4.88, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-acetamido-5-hydroxy-2-[[(3S,8S,9S,10R,13S,16S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 129225073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).