[(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

C32H48O13 — CID 11365720

IUPAC[(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@@H]1C[C@@H]1[C@@H](OC(C)=O)[C@H](O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C
InChIInChI=1S/C32H48O13/c1-13-18-11-19-27(41-15(3)34)23(37)14(2)22(31(19,6)7)28(42-16(4)35)29(43-17(5)36)32(18,8)10-9-20(13)44-30-26(40)25(39)24(38)21(12-33)45-30/h18-21,23-30,33,37-40H,1,9-12H2,2-8H3/t18-,19-,20+,21-,23-,24-,25+,26-,27-,28-,29+,30-,32-/m1/s1
InChIKeyRDNIFVFHGLBTQN-UOAMCOSZSA-N
MW640.72 g/mol
LogP0.68
Rot. Bonds6

About [(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

[(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (PubChem CID 11365720) has the molecular formula C32H48O13 and a molecular weight of 640.72 g/mol. Its IUPAC name is [(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.

Molecular Properties

Compound Name[(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID11365720
Molecular FormulaC32H48O13
Molecular Weight640.72 g/mol
Exact Mass640.31
IUPAC Name[(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@@H]1C[C@@H]1[C@@H](OC(C)=O)[C@H](O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C
InChIInChI=1S/C32H48O13/c1-13-18-11-19-27(41-15(3)34)23(37)14(2)22(31(19,6)7)28(42-16(4)35)29(43-17(5)36)32(18,8)10-9-20(13)44-30-26(40)25(39)24(38)21(12-33)45-30/h18-21,23-30,33,37-40H,1,9-12H2,2-8H3/t18-,19-,20+,21-,23-,24-,25+,26-,27-,28-,29+,30-,32-/m1/s1
InChIKeyRDNIFVFHGLBTQN-UOAMCOSZSA-N
XLogP0.68
TPSA198.51 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[[(2S,4R,4aR,7R,8aS)-4-hydroxy-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162872014
2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 162899769
[(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-triacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
CID 101049521
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 155224005
[(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-2,6,14,17-tetramethyl-3,11,15-trioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate
CID 162924473
(3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
CID 165063462
3a-hydroxy-3,5a,9-trimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
CID 14733721
[(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 71217101
(2R,3S,4S,5S,6R)-2-[[(2R,4S,4aS,7S,8aR)-7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 95224913
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate
CID 126575205
[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-9-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate
CID 126575172

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The IUPAC name of [(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (CID 11365720) is [(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.
What is the SMILES notation for [(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The canonical SMILES for [(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is C=C1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@@H]1C[C@@H]1[C@@H](OC(C)=O)[C@H](O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C.
What is the InChIKey of [(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The InChIKey is RDNIFVFHGLBTQN-UOAMCOSZSA-N. The full InChI is InChI=1S/C32H48O13/c1-13-18-11-19-27(41-15(3)34)23(37)14(2)22(31(19,6)7)28(42-16(4)35)29(43-17(5)36)32(18,8)10-9-20(13)44-30-26(40)25(39)24(38)21(12-33)45-30/h18-21,23-30,33,37-40H,1,9-12H2,2-8H3/t18-,19-,20+,21-,23-,24-,25+,26-,27-,28-,29+,30-,32-/m1/s1.
What are the key properties of [(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
[(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate has a molecular weight of 640.72 g/mol, XLogP of 0.68, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is sourced from PubChem (CID 11365720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).