[(2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-prop-2-ynyl-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate

C29H42N2O5 — CID 59804839

IUPAC[(2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-prop-2-ynyl-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
SMILESC#CC[C@]1(C)C[C@@H](OC(=O)NC(=O)[C@H]2CN3CC[C@H]2C3)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H42N2O5/c1-6-10-27(4)14-22(36-26(35)30-25(34)20-16-31-13-9-19(20)15-31)28(5)17(2)7-11-29(18(3)24(27)33)12-8-21(32)23(28)29/h1,17-20,22-24,33H,7-16H2,2-5H3,(H,30,34,35)/t17-,18+,19+,20+,22-,23?,24+,27-,28+,29?/m1/s1
InChIKeyQESDNIFTYACUBS-BGMLCWMDSA-N
MW498.66 g/mol
LogP3.39
Rot. Bonds3

About [(2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-prop-2-ynyl-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate

[(2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-prop-2-ynyl-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate (PubChem CID 59804839) has the molecular formula C29H42N2O5 and a molecular weight of 498.66 g/mol. Its IUPAC name is [(2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-prop-2-ynyl-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate.

Molecular Properties

Compound Name[(2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-prop-2-ynyl-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
PubChem CID59804839
Molecular FormulaC29H42N2O5
Molecular Weight498.66 g/mol
Exact Mass498.31
IUPAC Name[(2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-prop-2-ynyl-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
SMILESC#CC[C@]1(C)C[C@@H](OC(=O)NC(=O)[C@H]2CN3CC[C@H]2C3)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H42N2O5/c1-6-10-27(4)14-22(36-26(35)30-25(34)20-16-31-13-9-19(20)15-31)28(5)17(2)7-11-29(18(3)24(27)33)12-8-21(32)23(28)29/h1,17-20,22-24,33H,7-16H2,2-5H3,(H,30,34,35)/t17-,18+,19+,20+,22-,23?,24+,27-,28+,29?/m1/s1
InChIKeyQESDNIFTYACUBS-BGMLCWMDSA-N
XLogP3.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-prop-2-ynyl-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-prop-2-ynyl-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The IUPAC name of [(2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-prop-2-ynyl-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate (CID 59804839) is [(2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-prop-2-ynyl-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate.
What is the SMILES notation for [(2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-prop-2-ynyl-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The canonical SMILES for [(2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-prop-2-ynyl-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate is C#CC[C@]1(C)C[C@@H](OC(=O)NC(=O)[C@H]2CN3CC[C@H]2C3)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-prop-2-ynyl-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The InChIKey is QESDNIFTYACUBS-BGMLCWMDSA-N. The full InChI is InChI=1S/C29H42N2O5/c1-6-10-27(4)14-22(36-26(35)30-25(34)20-16-31-13-9-19(20)15-31)28(5)17(2)7-11-29(18(3)24(27)33)12-8-21(32)23(28)29/h1,17-20,22-24,33H,7-16H2,2-5H3,(H,30,34,35)/t17-,18+,19+,20+,22-,23?,24+,27-,28+,29?/m1/s1.
What are the key properties of [(2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-prop-2-ynyl-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
[(2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-prop-2-ynyl-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate has a molecular weight of 498.66 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-prop-2-ynyl-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate is sourced from PubChem (CID 59804839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).