(1'R,4'S,5'S,9'S,12'S,13'S,14'S,16'R,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

C23H31NO7 — CID 24897580

IUPAC(1'R,4'S,5'S,9'S,12'S,13'S,14'S,16'R,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
InChIInChI=1S/C23H31NO7/c1-20-10-15(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/h11-14,16-19,27H,3-10H2,1-2H3/t12-,13-,14-,16+,17+,18+,19+,20-,21-,22+/m0/s1
InChIKeyXYWPYWOZPZIVOB-REFZPNRBSA-N
MW433.50 g/mol
LogP1.19
Rot. Bonds1

About (1'R,4'S,5'S,9'S,12'S,13'S,14'S,16'R,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'S,16'R,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 24897580) has the molecular formula C23H31NO7 and a molecular weight of 433.50 g/mol. Its IUPAC name is (1'R,4'S,5'S,9'S,12'S,13'S,14'S,16'R,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'S,16'R,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 CID24897580
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Name(1'R,4'S,5'S,9'S,12'S,13'S,14'S,16'R,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
InChIInChI=1S/C23H31NO7/c1-20-10-15(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/h11-14,16-19,27H,3-10H2,1-2H3/t12-,13-,14-,16+,17+,18+,19+,20-,21-,22+/m0/s1
InChIKeyXYWPYWOZPZIVOB-REFZPNRBSA-N
XLogP1.19
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'S,16'R,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'S,16'R,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'S,16'R,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 24897580) is (1'R,4'S,5'S,9'S,12'S,13'S,14'S,16'R,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'S,16'R,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'S,16'R,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.
What is the InChIKey of (1'R,4'S,5'S,9'S,12'S,13'S,14'S,16'R,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 XYWPYWOZPZIVOB-REFZPNRBSA-N. The full InChI is InChI=1S/C23H31NO7/c1-20-10-15(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/h11-14,16-19,27H,3-10H2,1-2H3/t12-,13-,14-,16+,17+,18+,19+,20-,21-,22+/m0/s1.
What are the key properties of (1'R,4'S,5'S,9'S,12'S,13'S,14'S,16'R,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'S,16'R,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 433.50 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 7 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'S,16'R,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 24897580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).