[(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enyl] 2-(4-methylpiperazin-1-yl)acetate

C30H36N2O7 — CID 118737840

IUPAC[(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enyl] 2-(4-methylpiperazin-1-yl)acetate
SMILESC/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O)COC(=O)CN1CCN(C)CC1
InChIInChI=1S/C30H36N2O7/c1-18(17-37-24(34)16-32-12-10-31(4)11-13-32)8-9-29-27(36)19-14-20-26(35)25-21(33)6-5-7-22(25)38-30(20,29)23(15-19)28(2,3)39-29/h5-8,14,19,23,33H,9-13,15-17H2,1-4H3/b18-8-/t19-,23+,29+,30-/m1/s1
InChIKeyOTVQYXUVTSSKBE-FJKPPXSBSA-N
MW536.63 g/mol
LogP2.53
Rot. Bonds6

About [(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enyl] 2-(4-methylpiperazin-1-yl)acetate

[(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enyl] 2-(4-methylpiperazin-1-yl)acetate (PubChem CID 118737840) has the molecular formula C30H36N2O7 and a molecular weight of 536.63 g/mol. Its IUPAC name is [(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enyl] 2-(4-methylpiperazin-1-yl)acetate.

Molecular Properties

Compound Name[(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enyl] 2-(4-methylpiperazin-1-yl)acetate
PubChem CID118737840
Molecular FormulaC30H36N2O7
Molecular Weight536.63 g/mol
Exact Mass536.25
IUPAC Name[(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enyl] 2-(4-methylpiperazin-1-yl)acetate
SMILESC/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O)COC(=O)CN1CCN(C)CC1
InChIInChI=1S/C30H36N2O7/c1-18(17-37-24(34)16-32-12-10-31(4)11-13-32)8-9-29-27(36)19-14-20-26(35)25-21(33)6-5-7-22(25)38-30(20,29)23(15-19)28(2,3)39-29/h5-8,14,19,23,33H,9-13,15-17H2,1-4H3/b18-8-/t19-,23+,29+,30-/m1/s1
InChIKeyOTVQYXUVTSSKBE-FJKPPXSBSA-N
XLogP2.53
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enyl] 2-(4-methylpiperazin-1-yl)acetate with MolForge

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Related Compounds

(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal
CID 118737825
2-[[17,17-dimethyl-15-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraen-8-yl]oxy]acetic acid
CID 155516833
8-hydroxy-15-[(E)-4-hydroxy-3-methylbut-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 132601722
5-hydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
CID 54580027
6-hydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
CID 52916109
(1S,2S,17S)-12-hydroxy-8,8,21,21-tetramethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione
CID 71716450
(1S,13S,15R)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 102303099
8-hydroxy-13-methoxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 73019072
(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 163184062
12-hydroxy-19-[(E)-4-hydroxy-3-methylbut-2-enyl]-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione
CID 5364072
4-piperidin-1-ylbutyl (E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate
CID 132561240
(1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione
CID 118707563

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enyl] 2-(4-methylpiperazin-1-yl)acetate?
The IUPAC name of [(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enyl] 2-(4-methylpiperazin-1-yl)acetate (CID 118737840) is [(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enyl] 2-(4-methylpiperazin-1-yl)acetate.
What is the SMILES notation for [(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enyl] 2-(4-methylpiperazin-1-yl)acetate?
The canonical SMILES for [(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enyl] 2-(4-methylpiperazin-1-yl)acetate is C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O)COC(=O)CN1CCN(C)CC1.
What is the InChIKey of [(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enyl] 2-(4-methylpiperazin-1-yl)acetate?
The InChIKey is OTVQYXUVTSSKBE-FJKPPXSBSA-N. The full InChI is InChI=1S/C30H36N2O7/c1-18(17-37-24(34)16-32-12-10-31(4)11-13-32)8-9-29-27(36)19-14-20-26(35)25-21(33)6-5-7-22(25)38-30(20,29)23(15-19)28(2,3)39-29/h5-8,14,19,23,33H,9-13,15-17H2,1-4H3/b18-8-/t19-,23+,29+,30-/m1/s1.
What are the key properties of [(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enyl] 2-(4-methylpiperazin-1-yl)acetate?
[(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enyl] 2-(4-methylpiperazin-1-yl)acetate has a molecular weight of 536.63 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enyl] 2-(4-methylpiperazin-1-yl)acetate is sourced from PubChem (CID 118737840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).