[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(1-cyanopropan-2-yl)-N-methylcarbamate

C26H36N2O6 — CID 130235566

IUPAC[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(1-cyanopropan-2-yl)-N-methylcarbamate
SMILESCC1=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)N(C)C(C)CC#N)[C@H]1[C@@H](CC3C)C1(C)C
InChIInChI=1S/C26H36N2O6/c1-13-11-25-14(2)9-18-19(24(18,4)5)17(21(25)31)10-16(12-29)20(30)26(25,33)22(13)34-23(32)28(6)15(3)7-8-27/h10-11,14-15,17-20,22,29-30,33H,7,9,12H2,1-6H3/t14?,15?,17-,18+,19-,20+,22-,25?,26-/m0/s1
InChIKeyUONDNOHAKYIHGR-AVPPPQMFSA-N
MW472.58 g/mol
LogP2.19
Rot. Bonds4

About [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(1-cyanopropan-2-yl)-N-methylcarbamate

[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(1-cyanopropan-2-yl)-N-methylcarbamate (PubChem CID 130235566) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(1-cyanopropan-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Name[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(1-cyanopropan-2-yl)-N-methylcarbamate
PubChem CID130235566
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(1-cyanopropan-2-yl)-N-methylcarbamate
SMILESCC1=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)N(C)C(C)CC#N)[C@H]1[C@@H](CC3C)C1(C)C
InChIInChI=1S/C26H36N2O6/c1-13-11-25-14(2)9-18-19(24(18,4)5)17(21(25)31)10-16(12-29)20(30)26(25,33)22(13)34-23(32)28(6)15(3)7-8-27/h10-11,14-15,17-20,22,29-30,33H,7,9,12H2,1-6H3/t14?,15?,17-,18+,19-,20+,22-,25?,26-/m0/s1
InChIKeyUONDNOHAKYIHGR-AVPPPQMFSA-N
XLogP2.19
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(1-cyanopropan-2-yl)-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(1-cyanopropan-2-yl)-N-methylcarbamate?
The IUPAC name of [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(1-cyanopropan-2-yl)-N-methylcarbamate (CID 130235566) is [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(1-cyanopropan-2-yl)-N-methylcarbamate.
What is the SMILES notation for [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(1-cyanopropan-2-yl)-N-methylcarbamate?
The canonical SMILES for [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(1-cyanopropan-2-yl)-N-methylcarbamate is CC1=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)N(C)C(C)CC#N)[C@H]1[C@@H](CC3C)C1(C)C.
What is the InChIKey of [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(1-cyanopropan-2-yl)-N-methylcarbamate?
The InChIKey is UONDNOHAKYIHGR-AVPPPQMFSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-13-11-25-14(2)9-18-19(24(18,4)5)17(21(25)31)10-16(12-29)20(30)26(25,33)22(13)34-23(32)28(6)15(3)7-8-27/h10-11,14-15,17-20,22,29-30,33H,7,9,12H2,1-6H3/t14?,15?,17-,18+,19-,20+,22-,25?,26-/m0/s1.
What are the key properties of [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(1-cyanopropan-2-yl)-N-methylcarbamate?
[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(1-cyanopropan-2-yl)-N-methylcarbamate has a molecular weight of 472.58 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(1-cyanopropan-2-yl)-N-methylcarbamate is sourced from PubChem (CID 130235566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).