(1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde

C31H47NO3 — CID 88951567

IUPAC(1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde
SMILESCC1(C)CC[C@]2(C=O)CC[C@]3(C)[C@H]([C@@H](O)C[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C31H47NO3/c1-26(2)10-12-31(18-33)13-11-30(7)24(20(31)16-26)21(34)14-23-28(5)15-19-17-32-35-25(19)27(3,4)22(28)8-9-29(23,30)6/h17-18,20-24,34H,8-16H2,1-7H3/t20-,21-,22-,23+,24-,28-,29+,30+,31+/m0/s1
InChIKeyZQRIQOIGDSQBTC-NXYPCDNBSA-N
MW481.72 g/mol
LogP6.74
Rot. Bonds1

About (1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde

(1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde (PubChem CID 88951567) has the molecular formula C31H47NO3 and a molecular weight of 481.72 g/mol. Its IUPAC name is (1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde
PubChem CID88951567
Molecular FormulaC31H47NO3
Molecular Weight481.72 g/mol
Exact Mass481.36
IUPAC Name(1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde
SMILESCC1(C)CC[C@]2(C=O)CC[C@]3(C)[C@H]([C@@H](O)C[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C31H47NO3/c1-26(2)10-12-31(18-33)13-11-30(7)24(20(31)16-26)21(34)14-23-28(5)15-19-17-32-35-25(19)27(3,4)22(28)8-9-29(23,30)6/h17-18,20-24,34H,8-16H2,1-7H3/t20-,21-,22-,23+,24-,28-,29+,30+,31+/m0/s1
InChIKeyZQRIQOIGDSQBTC-NXYPCDNBSA-N
XLogP6.74
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde?
The IUPAC name of (1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde (CID 88951567) is (1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde.
What is the SMILES notation for (1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde?
The canonical SMILES for (1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde is CC1(C)CC[C@]2(C=O)CC[C@]3(C)[C@H]([C@@H](O)C[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde?
The InChIKey is ZQRIQOIGDSQBTC-NXYPCDNBSA-N. The full InChI is InChI=1S/C31H47NO3/c1-26(2)10-12-31(18-33)13-11-30(7)24(20(31)16-26)21(34)14-23-28(5)15-19-17-32-35-25(19)27(3,4)22(28)8-9-29(23,30)6/h17-18,20-24,34H,8-16H2,1-7H3/t20-,21-,22-,23+,24-,28-,29+,30+,31+/m0/s1.
What are the key properties of (1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde?
(1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde has a molecular weight of 481.72 g/mol, XLogP of 6.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde is sourced from PubChem (CID 88951567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).