(2R,5S,19E)-15-iodo-2,11,16-trimethyl-18-methylidene-14-propan-2-yl-3-oxa-9,12,27,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-4,10,13,17-tetrone

C32H39IN4O5 — CID 153244474

IUPAC(2R,5S,19E)-15-iodo-2,11,16-trimethyl-18-methylidene-14-propan-2-yl-3-oxa-9,12,27,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-4,10,13,17-tetrone
SMILESC=C1/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)C(C)NC(=O)C(C(C)C)C(I)C(C)C1=O
InChIInChI=1S/C32H39IN4O5/c1-17(2)27-28(33)19(4)29(38)18(3)9-10-22-11-12-23-13-14-24(35-26(23)16-22)21(6)42-32(41)25-8-7-15-37(36-25)31(40)20(5)34-30(27)39/h9-14,16-17,19-21,25,27-28,36H,3,7-8,15H2,1-2,4-6H3,(H,34,39)/b10-9+/t19?,20?,21-,25+,27?,28?/m1/s1
InChIKeyWSCKHUGRCSUOIO-FACHQINUSA-N
MW686.59 g/mol
LogP4.70
Rot. Bonds1

About (2R,5S,19E)-15-iodo-2,11,16-trimethyl-18-methylidene-14-propan-2-yl-3-oxa-9,12,27,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-4,10,13,17-tetrone

(2R,5S,19E)-15-iodo-2,11,16-trimethyl-18-methylidene-14-propan-2-yl-3-oxa-9,12,27,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-4,10,13,17-tetrone (PubChem CID 153244474) has the molecular formula C32H39IN4O5 and a molecular weight of 686.59 g/mol. Its IUPAC name is (2R,5S,19E)-15-iodo-2,11,16-trimethyl-18-methylidene-14-propan-2-yl-3-oxa-9,12,27,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-4,10,13,17-tetrone.

Molecular Properties

Compound Name(2R,5S,19E)-15-iodo-2,11,16-trimethyl-18-methylidene-14-propan-2-yl-3-oxa-9,12,27,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-4,10,13,17-tetrone
PubChem CID153244474
Molecular FormulaC32H39IN4O5
Molecular Weight686.59 g/mol
Exact Mass686.20
IUPAC Name(2R,5S,19E)-15-iodo-2,11,16-trimethyl-18-methylidene-14-propan-2-yl-3-oxa-9,12,27,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-4,10,13,17-tetrone
SMILESC=C1/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)C(C)NC(=O)C(C(C)C)C(I)C(C)C1=O
InChIInChI=1S/C32H39IN4O5/c1-17(2)27-28(33)19(4)29(38)18(3)9-10-22-11-12-23-13-14-24(35-26(23)16-22)21(6)42-32(41)25-8-7-15-37(36-25)31(40)20(5)34-30(27)39/h9-14,16-17,19-21,25,27-28,36H,3,7-8,15H2,1-2,4-6H3,(H,34,39)/b10-9+/t19?,20?,21-,25+,27?,28?/m1/s1
InChIKeyWSCKHUGRCSUOIO-FACHQINUSA-N
XLogP4.70
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,19E)-15-iodo-2,11,16-trimethyl-18-methylidene-14-propan-2-yl-3-oxa-9,12,27,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-4,10,13,17-tetrone?
The IUPAC name of (2R,5S,19E)-15-iodo-2,11,16-trimethyl-18-methylidene-14-propan-2-yl-3-oxa-9,12,27,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-4,10,13,17-tetrone (CID 153244474) is (2R,5S,19E)-15-iodo-2,11,16-trimethyl-18-methylidene-14-propan-2-yl-3-oxa-9,12,27,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-4,10,13,17-tetrone.
What is the SMILES notation for (2R,5S,19E)-15-iodo-2,11,16-trimethyl-18-methylidene-14-propan-2-yl-3-oxa-9,12,27,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-4,10,13,17-tetrone?
The canonical SMILES for (2R,5S,19E)-15-iodo-2,11,16-trimethyl-18-methylidene-14-propan-2-yl-3-oxa-9,12,27,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-4,10,13,17-tetrone is C=C1/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)C(C)NC(=O)C(C(C)C)C(I)C(C)C1=O.
What is the InChIKey of (2R,5S,19E)-15-iodo-2,11,16-trimethyl-18-methylidene-14-propan-2-yl-3-oxa-9,12,27,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-4,10,13,17-tetrone?
The InChIKey is WSCKHUGRCSUOIO-FACHQINUSA-N. The full InChI is InChI=1S/C32H39IN4O5/c1-17(2)27-28(33)19(4)29(38)18(3)9-10-22-11-12-23-13-14-24(35-26(23)16-22)21(6)42-32(41)25-8-7-15-37(36-25)31(40)20(5)34-30(27)39/h9-14,16-17,19-21,25,27-28,36H,3,7-8,15H2,1-2,4-6H3,(H,34,39)/b10-9+/t19?,20?,21-,25+,27?,28?/m1/s1.
What are the key properties of (2R,5S,19E)-15-iodo-2,11,16-trimethyl-18-methylidene-14-propan-2-yl-3-oxa-9,12,27,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-4,10,13,17-tetrone?
(2R,5S,19E)-15-iodo-2,11,16-trimethyl-18-methylidene-14-propan-2-yl-3-oxa-9,12,27,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-4,10,13,17-tetrone has a molecular weight of 686.59 g/mol, XLogP of 4.70, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,19E)-15-iodo-2,11,16-trimethyl-18-methylidene-14-propan-2-yl-3-oxa-9,12,27,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21(29),22,24(28),25-hexaene-4,10,13,17-tetrone is sourced from PubChem (CID 153244474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).