(1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde

C22H29NO4 — CID 177476733

IUPAC(1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde
SMILESCOc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@H](C=O)C3
InChIInChI=1S/C22H29NO4/c1-27-17-5-4-16-10-18-22(26)7-6-15(13-24)11-21(22,19(16)20(17)25)8-9-23(18)12-14-2-3-14/h4-5,13-15,18,25-26H,2-3,6-12H2,1H3/t15-,18+,21+,22+/m0/s1
InChIKeyZLSVWKHDJOCFOM-UKYAFMKFSA-N
MW371.48 g/mol
LogP2.41
Rot. Bonds4

About (1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde

(1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde (PubChem CID 177476733) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde.

Molecular Properties

Compound Name(1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde
PubChem CID177476733
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde
SMILESCOc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@H](C=O)C3
InChIInChI=1S/C22H29NO4/c1-27-17-5-4-16-10-18-22(26)7-6-15(13-24)11-21(22,19(16)20(17)25)8-9-23(18)12-14-2-3-14/h4-5,13-15,18,25-26H,2-3,6-12H2,1H3/t15-,18+,21+,22+/m0/s1
InChIKeyZLSVWKHDJOCFOM-UKYAFMKFSA-N
XLogP2.41
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde with MolForge

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Related Compounds

[(1S,9R,10S,13S)-17-(cyclopropylmethyl)-13-formyl-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] acetate
CID 23649902
(1S,9S,10R)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 139351497
(1R,9R,10S)-18-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-one
CID 172795731
(1R,9R,10S)-13-amino-17-(cyclopropylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 177026856
N-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide;N-[(1R,9R,10S,13S)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide
CID 159747279
(9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol
CID 163659759
(1R,9R,10S,13S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,10,13-tetrol
CID 130291560
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 13145948
(9R,10S)-4-[amino(hydroxy)methyl]-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol
CID 163494918
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbaldehyde
CID 90231113
(9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 130291602
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 118203341

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde?
The IUPAC name of (1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde (CID 177476733) is (1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde.
What is the SMILES notation for (1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde?
The canonical SMILES for (1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde is COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@H](C=O)C3.
What is the InChIKey of (1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde?
The InChIKey is ZLSVWKHDJOCFOM-UKYAFMKFSA-N. The full InChI is InChI=1S/C22H29NO4/c1-27-17-5-4-16-10-18-22(26)7-6-15(13-24)11-21(22,19(16)20(17)25)8-9-23(18)12-14-2-3-14/h4-5,13-15,18,25-26H,2-3,6-12H2,1H3/t15-,18+,21+,22+/m0/s1.
What are the key properties of (1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde?
(1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde has a molecular weight of 371.48 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde is sourced from PubChem (CID 177476733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).