(2R,5R,12S,15R,16R)-5-azido-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxatetracyclo[9.7.0.02,7.012,16]octadec-6-en-9-one

C27H43N3O2 — CID 10718013

IUPAC(2R,5R,12S,15R,16R)-5-azido-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxatetracyclo[9.7.0.02,7.012,16]octadec-6-en-9-one
SMILESCC(C)CCCC(C)[C@H]1CC[C@H]2C3CC(=O)OC4=C[C@H](N=[N+]=[N-])CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C27H43N3O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(31)32-24-15-19(29-30-28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-23H,6-14,16H2,1-5H3/t18?,19-,20?,21-,22+,23?,26-,27-/m1/s1
InChIKeyUXDRYADGDWZJLB-RJLVBZABSA-N
MW441.66 g/mol
LogP7.82
Rot. Bonds6

About (2R,5R,12S,15R,16R)-5-azido-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxatetracyclo[9.7.0.02,7.012,16]octadec-6-en-9-one

(2R,5R,12S,15R,16R)-5-azido-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxatetracyclo[9.7.0.02,7.012,16]octadec-6-en-9-one (PubChem CID 10718013) has the molecular formula C27H43N3O2 and a molecular weight of 441.66 g/mol. Its IUPAC name is (2R,5R,12S,15R,16R)-5-azido-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxatetracyclo[9.7.0.02,7.012,16]octadec-6-en-9-one.

Molecular Properties

Compound Name(2R,5R,12S,15R,16R)-5-azido-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxatetracyclo[9.7.0.02,7.012,16]octadec-6-en-9-one
PubChem CID10718013
Molecular FormulaC27H43N3O2
Molecular Weight441.66 g/mol
Exact Mass441.34
IUPAC Name(2R,5R,12S,15R,16R)-5-azido-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxatetracyclo[9.7.0.02,7.012,16]octadec-6-en-9-one
SMILESCC(C)CCCC(C)[C@H]1CC[C@H]2C3CC(=O)OC4=C[C@H](N=[N+]=[N-])CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C27H43N3O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(31)32-24-15-19(29-30-28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-23H,6-14,16H2,1-5H3/t18?,19-,20?,21-,22+,23?,26-,27-/m1/s1
InChIKeyUXDRYADGDWZJLB-RJLVBZABSA-N
XLogP7.82
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3S,8S,9S,10R,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 100947341
(3R,8S,9S,10R,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 54358142
(3R,10R,13R,17R)-3-azido-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 121392230
(3S,8S,9S,10R,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 10884116
5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid
CID 10765299
(2S,5S,8S,9S,10R,13R,14S,17R)-2-azido-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 23252245
(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 125030403
(3S,8S,9S,10R,13R,14S,17R)-3-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 22296559
(1R,2S,8S,11S,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane-4,6-dione
CID 98520062
(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 90435765
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 145097589
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;oxolane-2,5-dione
CID 174620026

Frequently Asked Questions

What is the IUPAC name of (2R,5R,12S,15R,16R)-5-azido-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxatetracyclo[9.7.0.02,7.012,16]octadec-6-en-9-one?
The IUPAC name of (2R,5R,12S,15R,16R)-5-azido-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxatetracyclo[9.7.0.02,7.012,16]octadec-6-en-9-one (CID 10718013) is (2R,5R,12S,15R,16R)-5-azido-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxatetracyclo[9.7.0.02,7.012,16]octadec-6-en-9-one.
What is the SMILES notation for (2R,5R,12S,15R,16R)-5-azido-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxatetracyclo[9.7.0.02,7.012,16]octadec-6-en-9-one?
The canonical SMILES for (2R,5R,12S,15R,16R)-5-azido-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxatetracyclo[9.7.0.02,7.012,16]octadec-6-en-9-one is CC(C)CCCC(C)[C@H]1CC[C@H]2C3CC(=O)OC4=C[C@H](N=[N+]=[N-])CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (2R,5R,12S,15R,16R)-5-azido-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxatetracyclo[9.7.0.02,7.012,16]octadec-6-en-9-one?
The InChIKey is UXDRYADGDWZJLB-RJLVBZABSA-N. The full InChI is InChI=1S/C27H43N3O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(31)32-24-15-19(29-30-28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-23H,6-14,16H2,1-5H3/t18?,19-,20?,21-,22+,23?,26-,27-/m1/s1.
What are the key properties of (2R,5R,12S,15R,16R)-5-azido-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxatetracyclo[9.7.0.02,7.012,16]octadec-6-en-9-one?
(2R,5R,12S,15R,16R)-5-azido-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxatetracyclo[9.7.0.02,7.012,16]octadec-6-en-9-one has a molecular weight of 441.66 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,12S,15R,16R)-5-azido-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxatetracyclo[9.7.0.02,7.012,16]octadec-6-en-9-one is sourced from PubChem (CID 10718013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).