(1'R,4'S,5'S,9'S,12'S,13'S,14'R,16'S,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde

C46H62N2O14 — CID 139117129

IUPAC(1'R,4'S,5'S,9'S,12'S,13'S,14'R,16'S,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde
SMILESC[C@]12[C@H]3O[C@H]4O[C@]1(CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CCC21OCCO1)C[C@@H]([C@H]3O)N4C=O.C[C@]12[C@H]3O[C@H]4O[C@]1(CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CCC21OCCO1)C[C@@H]([C@H]3O)N4C=O
InChIInChI=1S/2C23H31NO7/c2*1-20-10-15(26)16-12(13(20)4-6-23(20)28-7-8-29-23)3-5-22-9-14-17(27)18(21(16,22)2)30-19(31-22)24(14)11-25/h2*11-14,16-19,27H,3-10H2,1-2H3/t2*12-,13-,14-,16+,17+,18-,19-,20-,21-,22+/m00/s1
InChIKeyLQDXHJRNMAILOT-OEJXLCBYSA-N
MW867.00 g/mol
LogP2.39
Rot. Bonds2

About (1'R,4'S,5'S,9'S,12'S,13'S,14'R,16'S,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde

(1'R,4'S,5'S,9'S,12'S,13'S,14'R,16'S,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde (PubChem CID 139117129) has the molecular formula C46H62N2O14 and a molecular weight of 867.00 g/mol. Its IUPAC name is (1'R,4'S,5'S,9'S,12'S,13'S,14'R,16'S,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde.

Molecular Properties

Compound Name(1'R,4'S,5'S,9'S,12'S,13'S,14'R,16'S,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde
PubChem CID139117129
Molecular FormulaC46H62N2O14
Molecular Weight867.00 g/mol
Exact Mass866.42
IUPAC Name(1'R,4'S,5'S,9'S,12'S,13'S,14'R,16'S,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde
SMILESC[C@]12[C@H]3O[C@H]4O[C@]1(CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CCC21OCCO1)C[C@@H]([C@H]3O)N4C=O.C[C@]12[C@H]3O[C@H]4O[C@]1(CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CCC21OCCO1)C[C@@H]([C@H]3O)N4C=O
InChIInChI=1S/2C23H31NO7/c2*1-20-10-15(26)16-12(13(20)4-6-23(20)28-7-8-29-23)3-5-22-9-14-17(27)18(21(16,22)2)30-19(31-22)24(14)11-25/h2*11-14,16-19,27H,3-10H2,1-2H3/t2*12-,13-,14-,16+,17+,18-,19-,20-,21-,22+/m00/s1
InChIKeyLQDXHJRNMAILOT-OEJXLCBYSA-N
XLogP2.39
TPSA189.06 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.00
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1'R,4'S,5'S,9'S,12'S,13'S,14'R,16'S,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4'S,5'S,9'S,12'S,13'S,14'R,16'S,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde?
The IUPAC name of (1'R,4'S,5'S,9'S,12'S,13'S,14'R,16'S,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde (CID 139117129) is (1'R,4'S,5'S,9'S,12'S,13'S,14'R,16'S,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde.
What is the SMILES notation for (1'R,4'S,5'S,9'S,12'S,13'S,14'R,16'S,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde?
The canonical SMILES for (1'R,4'S,5'S,9'S,12'S,13'S,14'R,16'S,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde is C[C@]12[C@H]3O[C@H]4O[C@]1(CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CCC21OCCO1)C[C@@H]([C@H]3O)N4C=O.C[C@]12[C@H]3O[C@H]4O[C@]1(CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CCC21OCCO1)C[C@@H]([C@H]3O)N4C=O.
What is the InChIKey of (1'R,4'S,5'S,9'S,12'S,13'S,14'R,16'S,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde?
The InChIKey is LQDXHJRNMAILOT-OEJXLCBYSA-N. The full InChI is InChI=1S/2C23H31NO7/c2*1-20-10-15(26)16-12(13(20)4-6-23(20)28-7-8-29-23)3-5-22-9-14-17(27)18(21(16,22)2)30-19(31-22)24(14)11-25/h2*11-14,16-19,27H,3-10H2,1-2H3/t2*12-,13-,14-,16+,17+,18-,19-,20-,21-,22+/m00/s1.
What are the key properties of (1'R,4'S,5'S,9'S,12'S,13'S,14'R,16'S,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde?
(1'R,4'S,5'S,9'S,12'S,13'S,14'R,16'S,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde has a molecular weight of 867.00 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'S,5'S,9'S,12'S,13'S,14'R,16'S,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde is sourced from PubChem (CID 139117129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).