[(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

C24H31NO5 — CID 23649902

IUPAC[(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
SMILESCOc1ccc2c(c1OC(C)=O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@H](C=O)C3
InChIInChI=1S/C24H31NO5/c1-15(27)30-22-19(29-2)6-5-18-11-20-24(28)8-7-17(14-26)12-23(24,21(18)22)9-10-25(20)13-16-3-4-16/h5-6,14,16-17,20,28H,3-4,7-13H2,1-2H3/t17-,20+,23+,24+/m0/s1
InChIKeyJTQFXRHPKYAIMI-ZCQFCAMWSA-N
MW413.51 g/mol
LogP2.63
Rot. Bonds5

About [(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

[(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 (PubChem CID 23649902) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID23649902
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name[(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
SMILESCOc1ccc2c(c1OC(C)=O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@H](C=O)C3
InChIInChI=1S/C24H31NO5/c1-15(27)30-22-19(29-2)6-5-18-11-20-24(28)8-7-17(14-26)12-23(24,21(18)22)9-10-25(20)13-16-3-4-16/h5-6,14,16-17,20,28H,3-4,7-13H2,1-2H3/t17-,20+,23+,24+/m0/s1
InChIKeyJTQFXRHPKYAIMI-ZCQFCAMWSA-N
XLogP2.63
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 139068096
(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
(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)-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
(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)-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
(1S,9S,10S,13S)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 6916435
N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 70218409
(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
(4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 15969141
(1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one
CID 172767570

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc2c(c1OC(C)=O)[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)-13-formyl-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] acetate?
The InChIKey is JTQFXRHPKYAIMI-ZCQFCAMWSA-N. The full InChI is InChI=1S/C24H31NO5/c1-15(27)30-22-19(29-2)6-5-18-11-20-24(28)8-7-17(14-26)12-23(24,21(18)22)9-10-25(20)13-16-3-4-16/h5-6,14,16-17,20,28H,3-4,7-13H2,1-2H3/t17-,20+,23+,24+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 413.51 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 23649902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).