[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate

C53H82N2O13 — CID 90147786

IUPAC[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](OC(=O)NCCCCCCN)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(O)C2O)cc1
InChIInChI=1S/C53H82N2O13/c1-30(2)12-19-40(56)33(5)53(62)43(66-48-32(4)45(42(58)29-63-48)68-49-46(44(59)41(57)28-64-49)67-47(60)34-15-13-31(3)14-16-34)27-39-37-18-17-35-26-36(65-50(61)55-25-11-9-8-10-24-54)20-22-51(35,6)38(37)21-23-52(39,53)7/h13-17,30,32-33,36-39,41-46,48-49,57-59,62H,8-12,18-29,54H2,1-7H3,(H,55,61)/t32?,33-,36+,37-,38?,39+,41?,42?,43+,44?,45?,46?,48?,49?,51+,52+,53-/m1/s1
InChIKeyXIIGJGUNMNBQNF-GHHNLZNZSA-N
MW955.24 g/mol
LogP6.28
Rot. Bonds18

About [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate

[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate (PubChem CID 90147786) has the molecular formula C53H82N2O13 and a molecular weight of 955.24 g/mol. Its IUPAC name is [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate
PubChem CID90147786
Molecular FormulaC53H82N2O13
Molecular Weight955.24 g/mol
Exact Mass954.58
IUPAC Name[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](OC(=O)NCCCCCCN)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(O)C2O)cc1
InChIInChI=1S/C53H82N2O13/c1-30(2)12-19-40(56)33(5)53(62)43(66-48-32(4)45(42(58)29-63-48)68-49-46(44(59)41(57)28-64-49)67-47(60)34-15-13-31(3)14-16-34)27-39-37-18-17-35-26-36(65-50(61)55-25-11-9-8-10-24-54)20-22-51(35,6)38(37)21-23-52(39,53)7/h13-17,30,32-33,36-39,41-46,48-49,57-59,62H,8-12,18-29,54H2,1-7H3,(H,55,61)/t32?,33-,36+,37-,38?,39+,41?,42?,43+,44?,45?,46?,48?,49?,51+,52+,53-/m1/s1
InChIKeyXIIGJGUNMNBQNF-GHHNLZNZSA-N
XLogP6.28
TPSA225.56 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500955.24
LogP ≤ 56.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate?
The IUPAC name of [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate (CID 90147786) is [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate?
The canonical SMILES for [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate is Cc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](OC(=O)NCCCCCCN)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(O)C2O)cc1.
What is the InChIKey of [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate?
The InChIKey is XIIGJGUNMNBQNF-GHHNLZNZSA-N. The full InChI is InChI=1S/C53H82N2O13/c1-30(2)12-19-40(56)33(5)53(62)43(66-48-32(4)45(42(58)29-63-48)68-49-46(44(59)41(57)28-64-49)67-47(60)34-15-13-31(3)14-16-34)27-39-37-18-17-35-26-36(65-50(61)55-25-11-9-8-10-24-54)20-22-51(35,6)38(37)21-23-52(39,53)7/h13-17,30,32-33,36-39,41-46,48-49,57-59,62H,8-12,18-29,54H2,1-7H3,(H,55,61)/t32?,33-,36+,37-,38?,39+,41?,42?,43+,44?,45?,46?,48?,49?,51+,52+,53-/m1/s1.
What are the key properties of [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate?
[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate has a molecular weight of 955.24 g/mol, XLogP of 6.28, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 90147786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).