[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C27H39NO9 — CID 10673566

IUPAC[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@]4(OC(=O)CNC(=O)OC(C)(C)C)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C27H39NO9/c1-13-8-17-25(34,20(13)31)10-15(12-29)9-16-19-24(6,7)27(19,21(32)14(2)26(16,17)35)36-18(30)11-28-22(33)37-23(3,4)5/h8-9,14,16-17,19,21,29,32,34-35H,10-12H2,1-7H3,(H,28,33)/t14-,16+,17-,19-,21-,25-,26-,27-/m1/s1
InChIKeyNLCVGSLQDMARDY-LBQYJJDPSA-N
MW521.61 g/mol
LogP1.01
Rot. Bonds4

About [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 10673566) has the molecular formula C27H39NO9 and a molecular weight of 521.61 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID10673566
Molecular FormulaC27H39NO9
Molecular Weight521.61 g/mol
Exact Mass521.26
IUPAC Name[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@]4(OC(=O)CNC(=O)OC(C)(C)C)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C27H39NO9/c1-13-8-17-25(34,20(13)31)10-15(12-29)9-16-19-24(6,7)27(19,21(32)14(2)26(16,17)35)36-18(30)11-28-22(33)37-23(3,4)5/h8-9,14,16-17,19,21,29,32,34-35H,10-12H2,1-7H3,(H,28,33)/t14-,16+,17-,19-,21-,25-,26-,27-/m1/s1
InChIKeyNLCVGSLQDMARDY-LBQYJJDPSA-N
XLogP1.01
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11803285
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-nonadecanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
CID 166627447
tetradecyl acetate;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 174447506
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 172877302
[13-deca-4,7-dienoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
CID 78155484
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2E,4E,6Z)-deca-2,4,6-trienoate
CID 162982810
[1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate
CID 53462988
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2Z,4E)-deca-2,4-dienoate
CID 155543496
[(1R,2R,6S,10S,11R,13S,14R,15R)-1,14-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 101104298
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 166510709
[(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate
CID 20607153
[(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
CID 154967539

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 10673566) is [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@]4(OC(=O)CNC(=O)OC(C)(C)C)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C.
What is the InChIKey of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is NLCVGSLQDMARDY-LBQYJJDPSA-N. The full InChI is InChI=1S/C27H39NO9/c1-13-8-17-25(34,20(13)31)10-15(12-29)9-16-19-24(6,7)27(19,21(32)14(2)26(16,17)35)36-18(30)11-28-22(33)37-23(3,4)5/h8-9,14,16-17,19,21,29,32,34-35H,10-12H2,1-7H3,(H,28,33)/t14-,16+,17-,19-,21-,25-,26-,27-/m1/s1.
What are the key properties of [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 521.61 g/mol, XLogP of 1.01, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 10673566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).