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

C21H29NO7 — CID 173295346

IUPAC[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbamate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](OC(N)=O)[C@]4(O)[C@@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C21H29NO7/c1-9-5-13-19(26,15(9)24)7-11(8-23)6-12-14-18(3,4)21(14,28)16(29-17(22)25)10(2)20(12,13)27/h5-6,10,12-14,16,23,26-28H,7-8H2,1-4H3,(H2,22,25)/t10-,12+,13-,14+,16-,19-,20-,21-/m1/s1
InChIKeyZVAMVJFSOOHVIJ-KOGOXWMVSA-N
MW407.46 g/mol
LogP0.03
Rot. Bonds2

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

[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbamate (PubChem CID 173295346) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbamate.

Molecular Properties

Compound Name[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbamate
PubChem CID173295346
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbamate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](OC(N)=O)[C@]4(O)[C@@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C21H29NO7/c1-9-5-13-19(26,15(9)24)7-11(8-23)6-12-14-18(3,4)21(14,28)16(29-17(22)25)10(2)20(12,13)27/h5-6,10,12-14,16,23,26-28H,7-8H2,1-4H3,(H2,22,25)/t10-,12+,13-,14+,16-,19-,20-,21-/m1/s1
InChIKeyZVAMVJFSOOHVIJ-KOGOXWMVSA-N
XLogP0.03
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbamate?
The IUPAC name of [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbamate (CID 173295346) is [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbamate.
What is the SMILES notation for [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbamate?
The canonical SMILES for [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbamate is CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](OC(N)=O)[C@]4(O)[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,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbamate?
The InChIKey is ZVAMVJFSOOHVIJ-KOGOXWMVSA-N. The full InChI is InChI=1S/C21H29NO7/c1-9-5-13-19(26,15(9)24)7-11(8-23)6-12-14-18(3,4)21(14,28)16(29-17(22)25)10(2)20(12,13)27/h5-6,10,12-14,16,23,26-28H,7-8H2,1-4H3,(H2,22,25)/t10-,12+,13-,14+,16-,19-,20-,21-/m1/s1.
What are the key properties of [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbamate?
[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbamate has a molecular weight of 407.46 g/mol, XLogP of 0.03, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbamate is sourced from PubChem (CID 173295346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).