(1S,2S,10S,14S,15R,16S,17R,19R,21S,24S)-10,14,16,21-tetramethyl-18-oxa-23-azaheptacyclo[12.11.0.02,11.05,10.015,24.017,19.017,23]pentacosa-5,8,11-trien-7-one

C27H35NO2 — CID 56599130

IUPAC(1S,2S,10S,14S,15R,16S,17R,19R,21S,24S)-10,14,16,21-tetramethyl-18-oxa-23-azaheptacyclo[12.11.0.02,11.05,10.015,24.017,19.017,23]pentacosa-5,8,11-trien-7-one
SMILESC[C@H]1C[C@H]2O[C@]23[C@@H](C)[C@H]2[C@H](C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)C5=CC[C@]24C)N3C1
InChIInChI=1S/C27H35NO2/c1-15-11-23-27(30-23)16(2)24-22(28(27)14-15)13-21-19-6-5-17-12-18(29)7-9-25(17,3)20(19)8-10-26(21,24)4/h7-9,12,15-16,19,21-24H,5-6,10-11,13-14H2,1-4H3/t15-,16-,19+,21-,22-,23+,24-,25-,26-,27+/m0/s1
InChIKeyWMTRIRCBLPHXBU-IWDSGUOSSA-N
MW405.58 g/mol
LogP4.90
Rot. Bonds

About (1S,2S,10S,14S,15R,16S,17R,19R,21S,24S)-10,14,16,21-tetramethyl-18-oxa-23-azaheptacyclo[12.11.0.02,11.05,10.015,24.017,19.017,23]pentacosa-5,8,11-trien-7-one

(1S,2S,10S,14S,15R,16S,17R,19R,21S,24S)-10,14,16,21-tetramethyl-18-oxa-23-azaheptacyclo[12.11.0.02,11.05,10.015,24.017,19.017,23]pentacosa-5,8,11-trien-7-one (PubChem CID 56599130) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is (1S,2S,10S,14S,15R,16S,17R,19R,21S,24S)-10,14,16,21-tetramethyl-18-oxa-23-azaheptacyclo[12.11.0.02,11.05,10.015,24.017,19.017,23]pentacosa-5,8,11-trien-7-one.

Molecular Properties

Compound Name(1S,2S,10S,14S,15R,16S,17R,19R,21S,24S)-10,14,16,21-tetramethyl-18-oxa-23-azaheptacyclo[12.11.0.02,11.05,10.015,24.017,19.017,23]pentacosa-5,8,11-trien-7-one
PubChem CID56599130
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name(1S,2S,10S,14S,15R,16S,17R,19R,21S,24S)-10,14,16,21-tetramethyl-18-oxa-23-azaheptacyclo[12.11.0.02,11.05,10.015,24.017,19.017,23]pentacosa-5,8,11-trien-7-one
SMILESC[C@H]1C[C@H]2O[C@]23[C@@H](C)[C@H]2[C@H](C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)C5=CC[C@]24C)N3C1
InChIInChI=1S/C27H35NO2/c1-15-11-23-27(30-23)16(2)24-22(28(27)14-15)13-21-19-6-5-17-12-18(29)7-9-25(17,3)20(19)8-10-26(21,24)4/h7-9,12,15-16,19,21-24H,5-6,10-11,13-14H2,1-4H3/t15-,16-,19+,21-,22-,23+,24-,25-,26-,27+/m0/s1
InChIKeyWMTRIRCBLPHXBU-IWDSGUOSSA-N
XLogP4.90
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,10S,14S,15R,16S,17R,19R,21S,24S)-10,14,16,21-tetramethyl-18-oxa-23-azaheptacyclo[12.11.0.02,11.05,10.015,24.017,19.017,23]pentacosa-5,8,11-trien-7-one with MolForge

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Related Compounds

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(8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-16-methylidene-7,8,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-one
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,10S,14S,15R,16S,17R,19R,21S,24S)-10,14,16,21-tetramethyl-18-oxa-23-azaheptacyclo[12.11.0.02,11.05,10.015,24.017,19.017,23]pentacosa-5,8,11-trien-7-one?
The IUPAC name of (1S,2S,10S,14S,15R,16S,17R,19R,21S,24S)-10,14,16,21-tetramethyl-18-oxa-23-azaheptacyclo[12.11.0.02,11.05,10.015,24.017,19.017,23]pentacosa-5,8,11-trien-7-one (CID 56599130) is (1S,2S,10S,14S,15R,16S,17R,19R,21S,24S)-10,14,16,21-tetramethyl-18-oxa-23-azaheptacyclo[12.11.0.02,11.05,10.015,24.017,19.017,23]pentacosa-5,8,11-trien-7-one.
What is the SMILES notation for (1S,2S,10S,14S,15R,16S,17R,19R,21S,24S)-10,14,16,21-tetramethyl-18-oxa-23-azaheptacyclo[12.11.0.02,11.05,10.015,24.017,19.017,23]pentacosa-5,8,11-trien-7-one?
The canonical SMILES for (1S,2S,10S,14S,15R,16S,17R,19R,21S,24S)-10,14,16,21-tetramethyl-18-oxa-23-azaheptacyclo[12.11.0.02,11.05,10.015,24.017,19.017,23]pentacosa-5,8,11-trien-7-one is C[C@H]1C[C@H]2O[C@]23[C@@H](C)[C@H]2[C@H](C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)C5=CC[C@]24C)N3C1.
What is the InChIKey of (1S,2S,10S,14S,15R,16S,17R,19R,21S,24S)-10,14,16,21-tetramethyl-18-oxa-23-azaheptacyclo[12.11.0.02,11.05,10.015,24.017,19.017,23]pentacosa-5,8,11-trien-7-one?
The InChIKey is WMTRIRCBLPHXBU-IWDSGUOSSA-N. The full InChI is InChI=1S/C27H35NO2/c1-15-11-23-27(30-23)16(2)24-22(28(27)14-15)13-21-19-6-5-17-12-18(29)7-9-25(17,3)20(19)8-10-26(21,24)4/h7-9,12,15-16,19,21-24H,5-6,10-11,13-14H2,1-4H3/t15-,16-,19+,21-,22-,23+,24-,25-,26-,27+/m0/s1.
What are the key properties of (1S,2S,10S,14S,15R,16S,17R,19R,21S,24S)-10,14,16,21-tetramethyl-18-oxa-23-azaheptacyclo[12.11.0.02,11.05,10.015,24.017,19.017,23]pentacosa-5,8,11-trien-7-one?
(1S,2S,10S,14S,15R,16S,17R,19R,21S,24S)-10,14,16,21-tetramethyl-18-oxa-23-azaheptacyclo[12.11.0.02,11.05,10.015,24.017,19.017,23]pentacosa-5,8,11-trien-7-one has a molecular weight of 405.58 g/mol, XLogP of 4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10S,14S,15R,16S,17R,19R,21S,24S)-10,14,16,21-tetramethyl-18-oxa-23-azaheptacyclo[12.11.0.02,11.05,10.015,24.017,19.017,23]pentacosa-5,8,11-trien-7-one is sourced from PubChem (CID 56599130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).