(2R,5S,11S,14S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone

C33H42N4O7 — CID 118712125

IUPAC(2R,5S,11S,14S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(O)CC2
InChIInChI=1S/C33H42N4O7/c1-19(2)28-29(39)34-20(3)30(40)37-17-5-6-26(36-37)31(41)43-21(4)25-10-9-23-8-7-22(18-27(23)35-25)11-14-33(32(42)44-28)15-12-24(38)13-16-33/h7-11,14,18-21,24,26,28,36,38H,5-6,12-13,15-17H2,1-4H3,(H,34,39)/b14-11+/t20-,21+,24?,26-,28-,33?/m0/s1
InChIKeyLMCLZJUCRPHOCR-HTADZMAVSA-N
MW606.72 g/mol
LogP3.36
Rot. Bonds1

About (2R,5S,11S,14S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone

(2R,5S,11S,14S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone (PubChem CID 118712125) has the molecular formula C33H42N4O7 and a molecular weight of 606.72 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone
PubChem CID118712125
Molecular FormulaC33H42N4O7
Molecular Weight606.72 g/mol
Exact Mass606.31
IUPAC Name(2R,5S,11S,14S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(O)CC2
InChIInChI=1S/C33H42N4O7/c1-19(2)28-29(39)34-20(3)30(40)37-17-5-6-26(36-37)31(41)43-21(4)25-10-9-23-8-7-22(18-27(23)35-25)11-14-33(32(42)44-28)15-12-24(38)13-16-33/h7-11,14,18-21,24,26,28,36,38H,5-6,12-13,15-17H2,1-4H3,(H,34,39)/b14-11+/t20-,21+,24?,26-,28-,33?/m0/s1
InChIKeyLMCLZJUCRPHOCR-HTADZMAVSA-N
XLogP3.36
TPSA147.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,5S,11S,14S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone (CID 118712125) is (2R,5S,11S,14S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone is CC(C)[C@@H]1OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(O)CC2.
What is the InChIKey of (2R,5S,11S,14S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone?
The InChIKey is LMCLZJUCRPHOCR-HTADZMAVSA-N. The full InChI is InChI=1S/C33H42N4O7/c1-19(2)28-29(39)34-20(3)30(40)37-17-5-6-26(36-37)31(41)43-21(4)25-10-9-23-8-7-22(18-27(23)35-25)11-14-33(32(42)44-28)15-12-24(38)13-16-33/h7-11,14,18-21,24,26,28,36,38H,5-6,12-13,15-17H2,1-4H3,(H,34,39)/b14-11+/t20-,21+,24?,26-,28-,33?/m0/s1.
What are the key properties of (2R,5S,11S,14S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone?
(2R,5S,11S,14S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone has a molecular weight of 606.72 g/mol, XLogP of 3.36, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3,15-dioxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone is sourced from PubChem (CID 118712125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).