(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol

C30H41NO4 — CID 67832457

IUPAC(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol
SMILESCO[C@@]12C[C@@H]1C[C@H]1[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]12C)OCCO5
InChIInChI=1S/C30H41NO4/c1-27-17-23(19-5-7-21(8-6-19)31(2)3)26-22(25(27)15-20-16-30(20,27)33-4)9-11-28(32)18-29(12-10-24(26)28)34-13-14-35-29/h5-8,20,22-23,25,32H,9-18H2,1-4H3/t20-,22-,23+,25-,27-,28+,30-/m0/s1
InChIKeyTZGXTPJJSKUPKA-ZLHXMBBTSA-N
MW479.66 g/mol
LogP5.04
Rot. Bonds3

About (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol

(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol (PubChem CID 67832457) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol.

Molecular Properties

Compound Name(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol
PubChem CID67832457
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Name(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol
SMILESCO[C@@]12C[C@@H]1C[C@H]1[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]12C)OCCO5
InChIInChI=1S/C30H41NO4/c1-27-17-23(19-5-7-21(8-6-19)31(2)3)26-22(25(27)15-20-16-30(20,27)33-4)9-11-28(32)18-29(12-10-24(26)28)34-13-14-35-29/h5-8,20,22-23,25,32H,9-18H2,1-4H3/t20-,22-,23+,25-,27-,28+,30-/m0/s1
InChIKeyTZGXTPJJSKUPKA-ZLHXMBBTSA-N
XLogP5.04
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol?
The IUPAC name of (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol (CID 67832457) is (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol.
What is the SMILES notation for (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol?
The canonical SMILES for (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol is CO[C@@]12C[C@@H]1C[C@H]1[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]12C)OCCO5.
What is the InChIKey of (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol?
The InChIKey is TZGXTPJJSKUPKA-ZLHXMBBTSA-N. The full InChI is InChI=1S/C30H41NO4/c1-27-17-23(19-5-7-21(8-6-19)31(2)3)26-22(25(27)15-20-16-30(20,27)33-4)9-11-28(32)18-29(12-10-24(26)28)34-13-14-35-29/h5-8,20,22-23,25,32H,9-18H2,1-4H3/t20-,22-,23+,25-,27-,28+,30-/m0/s1.
What are the key properties of (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol?
(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol has a molecular weight of 479.66 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol is sourced from PubChem (CID 67832457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).