bis[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,4-dicarboxylate

C102H138O30 — CID 101141333

About bis[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,4-dicarboxylate

bis[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,4-dicarboxylate (PubChem CID 101141333) has the molecular formula C102H138O30 and a molecular weight of 1844.20 g/mol. Its IUPAC name is bis[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: bis[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,4-dicarboxylate
• PubChem CID: 101141333
• Molecular Formula: C102H138O30
• Molecular Weight: 1844.20 g/mol
• Exact Mass: 1842.93
• IUPAC Name: bis[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,4-dicarboxylate
• SMILES: COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](OC(=O)c8ccc(C(=O)O[C@H]9CC[C@@]%10(C)C(=CC[C@H]%11[C@@H]%12C[C@H](O[C@@H]%13OC[C@H](O)[C@H](O[C@@H]%14OC[C@@H](O)[C@H](O)[C@H]%14OC(=O)c%14ccc(OC)cc%14)[C@H]%13OC(C)=O)[C@H]([C@H](C)C(=O)CCC(C)C)[C@@]%12(C)CC[C@@H]%11%10)C9)cc8)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@H](C)C(=O)CCC(C)C)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C102H138O30/c1-51(2)15-33-73(105)53(5)81-79(127-97-89(123-55(7)103)85(77(109)49-121-97)131-95-87(83(111)75(107)47-119-95)129-93(115)59-21-27-63(117-13)28-22-59)45-71-67-31-25-61-43-65(35-39-99(61,9)69(67)37-41-101(71,81)11)125-91(113)57-17-19-58(20-18-57)92(114)126-66-36-40-100(10)62(44-66)26-32-68-70(100)38-42-102(12)72(68)46-80(82(102)54(6)74(106)34-16-52(3)4)128-98-90(124-56(8)104)86(78(110)50-122-98)132-96-88(84(112)76(108)48-120-96)130-94(116)60-23-29-64(118-14)30-24-60/h17-30,51-54,65-72,75-90,95-98,107-112H,15-16,31-50H2,1-14H3/t53-,54-,65+,66+,67-,68-,69+,70+,71+,72+,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87-,88-,89-,90-,95+,96+,97+,98+,99+,100+,101+,102+/m1/s1
• InChIKey: LIEHSDLWANTORB-QTFFXVCVSA-N
• XLogP: 11.86
• TPSA: 405.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1844.20
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

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 bis[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,4-dicarboxylate?

The IUPAC name of bis[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,4-dicarboxylate (CID 101141333) is bis[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,4-dicarboxylate.

What is the SMILES notation for bis[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,4-dicarboxylate?

The canonical SMILES for bis[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,4-dicarboxylate is COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](OC(=O)c8ccc(C(=O)O[C@H]9CC[C@@]%10(C)C(=CC[C@H]%11[C@@H]%12C[C@H](O[C@@H]%13OC[C@H](O)[C@H](O[C@@H]%14OC[C@@H](O)[C@H](O)[C@H]%14OC(=O)c%14ccc(OC)cc%14)[C@H]%13OC(C)=O)[C@H]([C@H](C)C(=O)CCC(C)C)[C@@]%12(C)CC[C@@H]%11%10)C9)cc8)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@H](C)C(=O)CCC(C)C)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1.

What is the InChIKey of bis[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,4-dicarboxylate?

The InChIKey is LIEHSDLWANTORB-QTFFXVCVSA-N. The full InChI is InChI=1S/C102H138O30/c1-51(2)15-33-73(105)53(5)81-79(127-97-89(123-55(7)103)85(77(109)49-121-97)131-95-87(83(111)75(107)47-119-95)129-93(115)59-21-27-63(117-13)28-22-59)45-71-67-31-25-61-43-65(35-39-99(61,9)69(67)37-41-101(71,81)11)125-91(113)57-17-19-58(20-18-57)92(114)126-66-36-40-100(10)62(44-66)26-32-68-70(100)38-42-102(12)72(68)46-80(82(102)54(6)74(106)34-16-52(3)4)128-98-90(124-56(8)104)86(78(110)50-122-98)132-96-88(84(112)76(108)48-120-96)130-94(116)60-23-29-64(118-14)30-24-60/h17-30,51-54,65-72,75-90,95-98,107-112H,15-16,31-50H2,1-14H3/t53-,54-,65+,66+,67-,68-,69+,70+,71+,72+,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87-,88-,89-,90-,95+,96+,97+,98+,99+,100+,101+,102+/m1/s1.

What are the key properties of bis[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,4-dicarboxylate?

bis[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,4-dicarboxylate has a molecular weight of 1844.20 g/mol, XLogP of 11.86, 30 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 101141333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).